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The ring-opening reaction of aromatic molecules is a significant and critical process for the construction of carbon-based and related functional materials with desired structures and properties. However, direct observation and control of such a process at a molecular level remains a challenge. Here, we employed the octahedral voids in endohedral metallofullerene (EMF) crystals as nanoreactors to accommodate aromatic m-xylene molecules and regulate the ring-opening reaction of guest m-xylene by applying a high pressure. We found that the ring-opening reaction of m-xylenes strongly depends on the degree of charge transfer between m-xylene and EMF, which can be tuned by varying the electronegativity of the carbon cages with different endohedral metals. A positive relationship between the electronegativity of fullerenes and the reactivity of m-xylene was revealed. This work demonstrates the potential of tuning the ring-opening reaction of aromatic molecules by charge transfer and manipulates the reaction at a molecule level, providing new insights into the synthesis of carbon materials and fullerene derivatives. [ABSTRACT FROM AUTHOR]

Although widely studied experimentally in the 1990s, the structure and properties of low-dimensional or high-pressure phases of fullerenes have recently been re-examined. Remarkably, recent experiments have shown that transparent, nearly pure amorphous sp3-bonded carbon phases can be obtained by heating a C60 molecular crystal at a high pressure. With the additional aim of testing the ability of three classical carbon potentials reactive empirical bond order, environment-dependent interatomic potential, and reactive force-field to reproduce these results, we investigate the details of the structural transformations undergone by fullerene crystals over a wide range of pressures and temperatures. All the potentials tested show that the initial polymerization of fullerenes is accompanied by negative thermal expansion, albeit in slightly different ranges. However, more significant differences in structural and mechanical properties are observed in the amorphous phases, in particular the sp3 carbon fraction and the existence of layered amorphous carbon. Overall, these results indicate to which extent classical reactive potentials can be used to explore phase transitions over a wide range of pressures and temperatures. [ABSTRACT FROM AUTHOR]

As a newly synthesized two-dimensional (2D) carbon material, monolayer quasi-hexagonal phase fullerene (qHP C60) has an excellent electronic structure and low thermal conductivity. qHP C60 attracted significant attention from scientists because it has potential applications in thermoelectric materials. Thermoelectric properties of 2D materials significantly depend on the transport of carriers (such as electrons and phonons), and strain engineering is an essential method for modulating the transport of electrons and phonons in 2D materials. However, the strain engineering method for the modulation of the thermoelectric properties of monolayer qHP C60 has not been reported yet. In the present paper, the first-principles combined with the non-equilibrium Green's function method are used to investigate the ballistic transport properties of electrons and phonons in monolayer qHP C60. The effects of temperature, chemical potential, and biaxial tensile strain on the thermoelectric transport parameters (including conductivity, Seebeck coefficient, power factor, and thermal conductivity) as well as the figure of merit (ZT) of monolayer qHP C60 are presented, compared, discussed, and analyzed. We found that monolayer qHP C60 exhibits anisotropic characteristics in electron and phonon transport properties, showcasing outstanding thermoelectric properties. The distinctive quasi-hexagonal phase fullerene network structure offers a novel platform for exploring innovative 2D thermoelectric materials in research. This study provides crucial theoretical insights to guide the designing and implementation of 2D thermoelectric materials based on fullerenes. [ABSTRACT FROM AUTHOR]

Fullerene-assembled low-dimensional materials have been experimentally realized in polymorphic forms and have attracted significant interest very recently. Here, we predict a two-dimensional (2D) honeycomb lattice material TM2(C60)3 (TM = Cr, Mo, and W) assembled from exohedral metallofullerene clusters TM(C60)3 that could exhibit planar triangular geometries. According to first-principles calculations combined with Monte Carlo simulations, we suggest that these 2D assembled materials exhibit various exotic physical properties, including ferromagnetism, ferroelectricity, and quantum anomalous Hall effect. Interestingly, mechanical strains could effectively tune their magnetic moments and switch the conducting spin channel of the Dirac bands at the Fermi level. Our work provides a new cluster-assembly design strategy toward cluster-assembled 2D materials based on fullerene characters. [ABSTRACT FROM AUTHOR]

Ge-Sb-Te (GST) alloys are leading phase-change materials for data storage due to the fast phase transition between amorphous and crystalline states. Ongoing research aims at improving the stability of the amorphous phase to improve retention. This can be accomplished by the introduction of carbon as a dopant to Ge2Sb2Te5, which is known to alter the short- and mid-range structure of the amorphous phase and form covalently bonded C clusters, both of which hinder crystallization. The relative importance of these processes as a function of C concentration is not known. We used molecular dynamics simulation based on density functional theory to study how carbon doping affects the atomic structure of GST-C. Carbon doping results in an increase in tetrahedral coordination, especially of Ge atoms, and this is known to stabilize the amorphous phase. We observe an unexpected, non-monotonous trend in the number of tetrahedral bonded Ge with the amount of carbon doping. Our simulations show an increase in the number of tetrahedral bonded Ge up to 5 at.% C, after which the number saturates and begins to decrease above 14 at.% C. The carbon atoms aggregate into clusters, mostly in the form of chains and graphene flakes, leaving less carbon to disrupt the GST matrix at higher carbon concentrations. Different degrees of carbon clustering can explain divergent experimental results for recrystallization temperature for carbon doped GST. [ABSTRACT FROM AUTHOR]

We present a comprehensive analysis of the structure–property relationship in small molecule non-fullerene acceptors (NFAs) featuring an acceptor–donor–acceptor configuration employing state-of-the-art quantum chemical computational methods. Our focus lies in the strategic functionalization of halogen groups at the terminal positions of NFAs as an effective means to mitigate non-radiative voltage losses and augment photovoltaic and photophysical properties relevant to organic solar cells. Through photophysical studies, we observe a bathochromic shift in the visible region for all halogen-functionalized NFAs, except type-2, compared to the unmodified compound. Most of these functionalized compounds exhibit exciton binding energies below 0.3 eV and ΔLUMO less than 0.3 eV, indicating their potential as promising candidates for organic solar cells. Selected candidate structures undergo an analysis of charge transport properties using the semi-classical Marcus theory based on hopping transport formalism. Molecular dynamics simulations followed by charge transport simulations reveal an ambipolar nature of charge transport in the investigated NFAs, with equivalent hole and electron mobilities compared to the parent compound. Our findings underscore the crucial role of end-group functionalization in enhancing the photovoltaic and photophysical characteristics of NFAs, ultimately improving the overall performance of organic solar cells. This study advances our understanding of the structure–property relationships in NFAs and provides valuable insights into the design and optimization of organic solar cell materials. [ABSTRACT FROM AUTHOR]

This study focuses on the recognition and isolation of fullerenes, which are crucial for further exploration of their physical and chemical properties. Our goal is to investigate the potential recognition of the D5h–C70 fullerene using crown-shaped metal compositions through density functional theory calculations. We assess the effectiveness of fullerene C70 recognition by studying the binding energy. Additionally, various analyses were conducted, including natural bond order charge analysis and reduced density gradient analysis, to understand the interaction mechanism between the host and guest molecules. These investigations provide valuable insights into the nature of the interaction and the stability of the host–guest system. To facilitate the release of the fullerene guest molecule, the vis–NIR spectra were simulated for the host–guest structures. This analysis offers guidance on the specific wavelengths that can be utilized to release the fullerene guest from the host–guest structures. Overall, this work proposes a new strategy for the effective recognition of various fullerene molecules and their subsequent release from host–guest systems. These findings could potentially be applied in assemblies involving fullerenes, advancing their practical applications. [ABSTRACT FROM AUTHOR]

This study focuses on the recognition and isolation of fullerenes, which are crucial for further exploration of their physical and chemical properties. Our goal is to investigate the potential recognition of the D5h–C70 fullerene using crown-shaped metal compositions through density functional theory calculations. We assess the effectiveness of fullerene C70 recognition by studying the binding energy. Additionally, various analyses were conducted, including natural bond order charge analysis and reduced density gradient analysis, to understand the interaction mechanism between the host and guest molecules. These investigations provide valuable insights into the nature of the interaction and the stability of the host–guest system. To facilitate the release of the fullerene guest molecule, the vis–NIR spectra were simulated for the host–guest structures. This analysis offers guidance on the specific wavelengths that can be utilized to release the fullerene guest from the host–guest structures. Overall, this work proposes a new strategy for the effective recognition of various fullerene molecules and their subsequent release from host–guest systems. These findings could potentially be applied in assemblies involving fullerenes, advancing their practical applications. [ABSTRACT FROM AUTHOR]

We investigate the endofullerene system 3He@C60 with a four-dimensional potential energy surface (PES) to include the three He translational degrees of freedom and C60 cage radius. We compare second order Møller–Plesset perturbation theory (MP2), spin component scaled-MP2, scaled opposite spin-MP2, random phase approximation (RPA)@Perdew, Burke, and Ernzerhof (PBE), and corrected Hartree–Fock-RPA to calibrate and gain confidence in the choice of electronic structure method. Due to the high cost of these calculations, the PES is interpolated using Gaussian Process Regression (GPR), owing to its effectiveness with sparse training data. The PES is split into a two-dimensional radial surface, to which corrections are applied to achieve an overall four-dimensional surface. The nuclear Hamiltonian is diagonalized to generate the in-cage translational/vibrational eigenstates. The degeneracy of the three-dimensional harmonic oscillator energies with principal quantum number n is lifted due to the anharmonicity in the radial potential. The (2l + 1)-fold degeneracy of the angular momentum states is also weakly lifted, due to the angular dependence in the potential. We calculate the fundamental frequency to range between 96 and 110 cm−1 depending on the electronic structure method used. Error bars of the eigenstate energies were calculated from the GPR and are on the order of ∼±1.5 cm−1. Wavefunctions are also compared by considering their overlap and Hellinger distance to the one-dimensional empirical potential. As with the energies, the two ab initio methods MP2 and RPA@PBE show the best agreement. While MP2 has better agreement than RPA@PBE, due to its higher computational efficiency and comparable performance, we recommend RPA as an alternative electronic structure method of choice to MP2 for these systems. [ABSTRACT FROM AUTHOR]

A pseudospectral implementation of nonadiabatic derivative couplings in the Tamm–Dancoff approximation is reported, and the accuracy and efficiency of the pseudospectral nonadiabatic derivative couplings are studied. Our results demonstrate that the pseudospectral method provides mean absolute errors of 0.2%–1.9%, while providing a significant speedup. Benchmark calculations on fullerenes (Cn, n up to 100) using B3LYP achieved 10- to 15-fold, 8- to 17-fold, and 43- to 75-fold speedups for 6-31G**, 6-31++G**, and cc-pVTZ basis sets, respectively, when compared to the conventional spectral method. [ABSTRACT FROM AUTHOR]

Photomultiplication-type organic photodetectors (PM-OPDs) have been stimulating more and more researchers' interest owing to their extremely high external quantum efficiency (EQE). To prepare high-performance PM-OPDs with a broadband spectral response range from visible to near-infrared and investigate the role of energy levels of the donor and acceptor on its responsiveness, the non-fullerene acceptor Y6 was added into the P3HT:PC71BM system in this work. The photomultiplication phenomenon with the highest EQE has been achieved under both forward and reverse bias when the ratio of Y6 in two acceptors approaches 80 wt. %. The introduction of Y6 not only promotes the formation of moderate hole traps in the active layer but also results in an appropriate amount of low injection barriers to allow more electron injection from the external circuit. Therefore, the spectral response of the device with 80 wt. % Y6 has been broadened from 750 to 950 nm, and the champion EQE of 15 691% at 10 V and 7639% at −20 V at 850 nm was achieved. This work reveals the importance of hole-trapping ability determined by the energy level difference between the donor and the acceptor for the selection of the multiplication system and provides a scheme for the design of high-performance broadband PM-OPDs. [ABSTRACT FROM AUTHOR]

Four-center two-electron Coulomb integrals routinely appear in electronic structure algorithms. The resolution-of-the-identity (RI) is a popular technique to reduce the computational cost for the numerical evaluation of these integrals in localized basis-sets codes. Recently, Duchemin and Blase proposed a separable RI scheme [J. Chem. Phys. 150, 174120 (2019)], which preserves the accuracy of the standard global RI method with the Coulomb metric and permits the formulation of cubic-scaling random phase approximation (RPA) and GW approaches. Here, we present the implementation of a separable RI scheme within an all-electron numeric atom-centered orbital framework. We present comprehensive benchmark results using the Thiel and the GW100 test set. Our benchmarks include atomization energies from Hartree–Fock, second-order Møller–Plesset (MP2), coupled-cluster singles and doubles, RPA, and renormalized second-order perturbation theory, as well as quasiparticle energies from GW. We found that the separable RI approach reproduces RI-free HF calculations within 9 meV and MP2 calculations within 1 meV. We have confirmed that the separable RI error is independent of the system size by including disordered carbon clusters up to 116 atoms in our benchmarks. [ABSTRACT FROM AUTHOR]

Endohedral metal–metal-bonding fullerenes have recently emerged, in which encapsulated metals form a metal–metal bond. However, the physical reasons why some metal elements prefer to form metal–metal bonds inside fullerene are still unclear. Herein, we reported first-principles calculations on electronic structures, bonding properties, dynamics, and thermodynamic stabilities of endohedral metallofullerenes M2@C82 (M = Sc, Y, La, Lu). Multiple bonding analysis approaches unambiguously reveal the existence of one two-center two-electron σ covalent metal–metal bond in M2@C82 (M = Sc, Y, Lu); however, the La–La bonding interaction in La2@C82 is weaker and could not be categorized as one metal–metal covalent bond. The energy decomposition analysis on bonding interactions between an encapsulated metal dimer and fullerene cages suggested that there exist two electron-sharing bonds between a metal dimer and fullerene cages. The reasons why La2 prefers to donate electrons to fullerene cages rather than form a standard σ covalent metal–metal bond are mainly attributed to two following facts: La2 has a lower ionization potential, while the hybridization of ns, (n − 1)d, and np atomic orbitals in La2 is higher. Ab initio molecular dynamic simulations reveal that the M–M bond length at room temperature follows the trend of Sc < Lu < Y. The statistical thermodynamics calculations at different temperatures reveal that the experimentally observed endohedral metal–metal-bonding fullerenes M2@C82 have high concentrations in the endohedral fullerene formation temperature range. [ABSTRACT FROM AUTHOR]

The carbon nano-peapod is a representative structure with interlayer van der Waals (vdW) interactions, in which encapsulated fullerene molecules play a critical role in modulating the transport properties of the carbon nanotubes (CNTs). In particular, their influence on the thermal transport characteristics has been the focal point of considerable attention. In this study, we trained an accurate machine learning potential for fullerene-encapsulated CNTs based on the efficient NEP model to investigate their thermal properties. Using equilibrium molecular dynamics simulation along with the spectral decomposition method for thermal conductivity, we find that the thermal conductivity of fullerene-encapsulated CNTs is roughly 55 % lower than that of empty CNTs, aligning with experimental observations for CNT bundles with fullerene encapsulation [Kodama et al., Nat. Mater. 16, 892 (2017)]. The research suggests that weak vdW interactions between both the fullerene and CNTs, as well as between fullerene molecules themselves, hinder phonon propagation. The encapsulated fullerene contributes to an increase in phonon scattering within the CNTs, ultimately leading to a reduction in thermal conductivity. We utilized machine learning potential to investigate the structure of fullerene-encapsulated CNTs and their heat transport property. This approach provides valuable insights for performance research of complex systems featuring interlayer vdW interactions. [ABSTRACT FROM AUTHOR]

Non-fullerene electron acceptors have emerged as promising alternatives to traditional electron-acceptors in the active layers of organic photovoltaics. This is due to their tunable energy levels, optical response in the visible light spectrum, high electron mobility, and photochemical stability. In this study, the electronic properties of two representative non-fullerene acceptors, ITIC and Y5, have been calculated within the framework of density functional theory using a range of hybrid and non-hybrid density functionals. Screened range-separated hybrid (SRSH) approaches were also tested. The results are analyzed in light of the previously reported experimental outcomes. Specifically, we have calculated the oxidation and reduction potentials, fundamental and optical gaps, the highest occupied molecular orbital and lowest unoccupied molecular orbital energies, and exciton binding energies. Additionally, we have investigated the effects of the medium dielectric constant on these properties employing a universal implicit solvent model. It was found that hybrid functionals generally perform poorly in predicting oxidation potentials, while non-hybrid functionals tend to overestimate reduction potentials. The inclusion of a large Hartree–Fock contribution to the global or long range was identified as the source of inaccuracy for many hybrid functionals in predicting both redox potentials and the fundamental and optical gaps. Corroborating with the available literature, ∼50% of all tested functionals predicted very small exciton binding energies, within the range of ±0.1 eV, that become even smaller by increasing the dielectric constant of the material. Finally, the OHSE2PBE and tHCTHhyb functionals and the optimal tuning SRSH approach emerged as the best-performing methods, with good accuracy in the description of the electronic properties of interest. [ABSTRACT FROM AUTHOR]

GeSnC alloys offer a route to direct bandgap semiconductors for CMOS-compatible lasers, but the use of CBr4 as a carbon source was shown to reduce Sn incorporation by 83%–92%. We report on the role of thermally cracked H in increasing Sn incorporation by 6x–9.5x, restoring up to 71% of the lost Sn, and attribute this increase to removal of Br from the growth surface as HBr prior to formation of volatile groups such as SnBr4. Furthermore, as the H flux is increased, Rutherford backscattering spectroscopy reveals a monotonic increase in both Sn and carbon incorporation. X-ray diffraction reveals tensile-strained films that are pseudomorphic with the substrate. Raman spectroscopy suggests substitutional C incorporation; both x-ray photoelectron spectroscopy and Raman suggest a lack of graphitic carbon or its other phases. For the lowest growth temperatures, scanning transmission electron microscopy reveals nanovoids that may account for the low Sn substitutional fraction in those layers. Conversely, the sample grown at high temperatures displayed abrupt interfaces, notably devoid of any voids, tin, or carbon-rich clusters. Finally, the surface roughness decreases with increasing growth temperature. These results show that atomic hydrogen provides a highly promising route to increase both Sn and C to achieve a strongly direct bandgap for optical gain and active silicon photonics. [ABSTRACT FROM AUTHOR]

Endohedral fullerenes, or endofullerenes, are chemical systems of fullerene cages encapsulating single atoms or small molecules. These species provide an interesting challenge of Potential Energy Surface determination as examples of non-covalently bonded, bound systems. While the majority of studies focus on C60 as the encapsulating cage, introducing some anisotropy by using a different fullerene, e.g., C70 can unveil a double well potential along the unique axis. By approximating the potential as a pairwise Lennard-Jones (LJ) summation over the fixed C cage atoms, the parameter space of the Hamiltonian includes three tunable variables: (M, ɛ, σ) representing the mass of the trapped species, the LJ energy, and length scales respectively. Fixing the mass and allowing the others to vary can imitate the potentials of endohedral species trapped in more elongated fullerenes. We choose to explore the LJ parameter space of an endohedral atom in C70 with ɛ ∈ [20, 150 cm−1], and σ ∈ [2.85, 3.05 Å]. As the barrier height and positions of these wells vary between [1, 264 cm−1] and [0.35, 0.85 Å] respectively, using a 3D direct product basis of 1D harmonic oscillator (HO) wavefunctions centred at the origin where there is a local maximum is unphysical. Instead we propose the use of a non-orthogonal basis set, using 1D HO wavefunctions centred in each minimum and compare this to other choices. The ground state energy of the X@C70 is tracked across the LJ parameter space, along with its corresponding nuclear translational wavefunctions. A classification of the wavefunction characteristics, namely the prolateness and "peanut-likeness" based on its statistical moments is also proposed. Excited states of longer fullerenes are assigned quantum numbers, and the fundamental transitions of Ne@C70 are tracked across the parameter space. [ABSTRACT FROM AUTHOR]

We present a many-body GW formalism for quantum subsystems embedded in discrete polarizable environments containing up to several hundred thousand atoms described at a fully ab initio random phase approximation level. Our approach is based on a fragment approximation in the construction of the Green's function and independent-electron susceptibilities. Further, the environing fragments susceptibility matrices are reduced to a minimal but accurate representation preserving low order polarizability tensors through a constrained minimization scheme. This approach dramatically reduces the cost associated with inverting the Dyson equation for the screened Coulomb potential W, while preserving the description of short to long-range screening effects. The efficiency and accuracy of the present scheme is exemplified in the paradigmatic cases of fullerene bulk, surface, subsurface, and slabs with varying number of layers. [ABSTRACT FROM AUTHOR]

In this contribution, we employ computational tools from the energy landscape approach to test Gaussian Approximation Potentials (GAPs) for C60. In particular, we apply basin-hopping global optimization and explore the landscape starting from the low-lying minima using discrete path sampling. We exploit existing databases of minima and transition states harvested from previous work using tight-binding potentials. We explore the energy landscape for the full range of structures and pathways spanning from the buckminsterfullerene global minimum up to buckybowls. In the initial GAP model, the fullerene part of the landscape is reproduced quite well. However, there are extensive families of C1@C59 and C2@C58 structures that lie lower in energy. We succeeded in refining the potential to remove these artifacts by simply including two minima from the C2@C58 families found by global landscape exploration. We suggest that the energy landscape approach could be used systematically to test and improve machine learning interatomic potentials. [ABSTRACT FROM AUTHOR]

In this contribution, we employ computational tools from the energy landscape approach to test Gaussian Approximation Potentials (GAPs) for C60. In particular, we apply basin-hopping global optimization and explore the landscape starting from the low-lying minima using discrete path sampling. We exploit existing databases of minima and transition states harvested from previous work using tight-binding potentials. We explore the energy landscape for the full range of structures and pathways spanning from the buckminsterfullerene global minimum up to buckybowls. In the initial GAP model, the fullerene part of the landscape is reproduced quite well. However, there are extensive families of C1@C59 and C2@C58 structures that lie lower in energy. We succeeded in refining the potential to remove these artifacts by simply including two minima from the C2@C58 families found by global landscape exploration. We suggest that the energy landscape approach could be used systematically to test and improve machine learning interatomic potentials. [ABSTRACT FROM AUTHOR]

This study investigates the simulation of electric field distribution and the characterization of Co3O4/carbon nanotube (CNT)-filled polyvinyl chloride (PVC) nanocomposites for potential applications in medium-voltage cables. The nanocomposites were prepared by incorporating Co3O4 nanoparticles and varying concentrations of CNTs (0, 0.1, 0.15, 0.20, and 0.25% by weight) into a PVC matrix. The UV–Vis spectroscopy revealed an absorption edge of 3.75 eV, a direct bandgap of 5.15 eV, an Urbach tail energy of 0.4594 eV, and a carbon cluster parameter of 44.617 for the PVC/Co3O4 + 0.25% CNT nanocomposite film. Incorporating CNTs enhanced the AC conductivity, dielectric constant, and dielectric loss compared to the pure Co3O4 sample. The highest AC conductivity (7.46 × 10–4 S/m) was achieved for the PVC/Co3O4 + 0.25% CNT nanocomposite. COMSOL Multiphysics simulations were performed to study the electric field distribution in medium-voltage cables made of PVC and PVC/Co3O4 + 0.25% CNT nanocomposites. The simulations revealed a more uniform electric field distribution in the nanocomposite cable than the pure PVC cable, owing to Co3O4 nanoparticles and CNTs. The novelty of this study is improved uniformity in the electric field distribution for medium-voltage cable applications. [ABSTRACT FROM AUTHOR]

Systems with broken continuous symmetry in ideal lattices cannot be rectified through rearrangement or deformation. Topological metamaterials featuring nontrivial, artificially induced phase transitions have emerged as pivotal constituents for engineering these topological defects, which, until now, have mostly been experimentally realized in linear or planar configurations. Buckminster Fuller lent his name to the C60 ball-shaped carbon allotrope, which is not only the roundest molecule in existence but also embodies 3D topological defects. Here, we construct a C540 metamaterial composed of interspersed pentagons in a hexagonal network of hollow tubes and cavities. By 3D printing this giant closed-cage topology, the nontrivial state-confinements can be fully controlled and visualized, which, in contrast, in synthesized or naturally found fullerenes, is highly challenging. Thanks to our macroscopic metamaterials approach, we are able to map in real-space topological pentagon states probed by sound waves. Our results show how a seemingly unrelated approach can unveil deep physical understanding in carbon allotropes and potentially in a plethora of other complex systems in the near future. Fullerenes possess unique electronic property influenced by their real space topology and gauge field. Here, the authors construct an acoustic C540 fullerene metamaterial, allowing observation of 3D topological pentagon states using sound waves, and offering new insights into classical wave manipulation. [ABSTRACT FROM AUTHOR]

The present study aims to improve the mechanical strength of hydrogels via a simplified method, involving the creation of a nanocomposite hydrogel using polyvinyl alcohol (PVA) incorporated with un‐modified multiwalled carbon nanotubes (um‐MWCNTs). Departing from conventional freezing–thawing cycles, our research employs a facile approach, in which high‐shear mixing along with solvent exchange with deionized water was utilized. Morphological analysis unveiled a compact and dense microstructure within the nanocomposite hydrogel in correlation with MWCNT concentration. Attenuated total reflection‐Fourier transform infrared spectroscopy (ATR‐FTIR) elucidated the chemical structure of PVA/um‐MWCNTs hydrogel nanocomposite. Rheological studies on the viscoelastic properties indicated the formation of more "solid‐like" structure in the developed hydrogel nanocomposite. Broadband dielectric spectroscopy revealed alterations in dielectric properties of the fabricated PVA/um‐MWCNTs hydrogel nanocomposite corresponding to MWCNTs content in the PVA matrix. This comprehensive investigation highlights the impact of minimal MWCNTs concentration on the rheology, mechanical, and dielectric properties of developed PVA/um‐MWCNTs hydrogel nanocomposite. [ABSTRACT FROM AUTHOR]

The influence of mixed ion‐electronic conductive fillers on the physical characteristics of protonated polyaniline (P‐PANI) nanocomposite films is investigated by incorporating titanium nanoparticles (TiNPs) and lithium trifluoromethanesulfonate (LiOTf) at various concentrations. The introduction of TiNPs into the P‐PANI matrix results in the appearance of additional X‐ray diffraction peaks ascribed to a titanium phase, confirming the presence of TiNPs. The incorporation of LiOTf leads to changes in intensities, linewidths, and diffraction angles, indicating interactions between Li+ ions and nitrogen atoms in the PANI matrix. The bandgap energy for the pristine P‐PANI film is 3.40 eV, being reduced to 3.29 eV upon incorporating TiNPs in the P‐PANI matrix. An increase in the concentration of LiOTf in the P‐PANI/TiNPs composite films with decreasing TiNPs concentration leads to a continuous increase in bandgap energy to 3.59 eV. The electrical conductivity of pristine P‐PANI is 0.49 mS/cm. The addition of TiNPs increases the conductivity to 2.16 mS/cm, while the addition of LiOTf increases it to 1.72 mS/cm. Notably, (P‐PANI)/TiNPs nanocomposite films with 7:3 and 5:5 wt.% ratios exhibit superior electrical conductivity compared with individual (P‐PANI)/TiNPs and (P‐PANI)/LiOTf films, attributed to effective ionic‐electronic coupling at phase‐separated region interfaces. This study reveals impact of TiNPs and LiOTf on the structural, optical, and electrical properties of P‐PANI nanocomposite films, thereby enhancing their potential for integration into advanced electronic and optoelectronic devices. [ABSTRACT FROM AUTHOR]

[Display omitted] Ti-based Metal–organic frameworks (Ti-MOF) have been extensively investigated for producing hydrogen via solar water splitting, while their intrinsic activities are still retarded by the poor performance of photocarriers separation and utilization. Herein, a donor-acceptor (D-A) supramolecular photocatalyst is successfully constructed via encapsulating fullerene (C 60) into MIL-125-NH 2 and meanwhile depositing individual Pt atoms as cocatalyst. The as-prepared C 60 @MIL-125-NH 2 -Pt exhibits remarkable activity in photocatalytic water splitting, with a H 2 formation rate of 1180 μmol g−1 h−1, which is ∼ 12 times higher than that of the pristine MIL-125-NH 2. Further investigations indicate that the host-guest interactions between C 60 and MIL-125-NH 2 strengthen the built-in electric field, which greatly facilitates the separation and migration of photogenerated charge carriers. In addition, the cocatalyst of individual Pt atoms not only further promotes the separation and transport of carriers but also enhances the contact between water and the catalyst. All of these factors directly contribute to the superior activity of C 60 @MIL-125-NH 2 -Pt. This work provides a new perspective for constructing D-A supramolecular photocatalysts for enhanced charge separation and making full use of photoelectrons to realize efficient hydrogen production. [ABSTRACT FROM AUTHOR]

Interaction between heterogeneous, nanometer-sized building blocks (NSBBs) is fascinating from viewpoints of both structures and functions. We report the co-assembly of fullerene C60 and a chiral silver nanocluster (Ag6), which yields C60 nanoarchitecture decorated with a small amount of Ag6. While Ag6 exhibits circular dichroism (CD) signal mainly in the ultraviolet (UV) region, the signal of the C60-Ag6 hybrid extends to visible region (over 700 nm). Up to five pairs of CD signals were distinguished, which match well with the absorption of the C60 crystal. The successful chirality transfer from the guest of Ag6 to C60-dominated supramolecular system indicates that the "sergeants and soldiers" effect is valid in architectonics of NSBBs. In addition, the doping of Ag6 leads to pronounced nonlinear optical response, paving a new way for the development of chiral optical materials. [ABSTRACT FROM AUTHOR]

In this work, we applied Monte Carlo simulations under the Metropolis algorithm to study the magnetic and magneto-caloric properties of the fullerene C 3 6 system formed with mixed spins: 2 and 5/2. We inspected the effects of not only the crystal magnetic field but also the external magnetic field and the coupling interaction between spins. In the first part, we illustrated the ground state phase diagrams in the planes of the external magnetic field, the coupling interaction between spins and the crystal magnetic field. Also, we have established these phase diagrams for null temperature. It is found that not only the total magnetizations predict the blocking temperature value t B = 5. 5 1 1 7 , but also the magnetic susceptibilities confirm this value. The effects of varying temperature values when fixing the other physical parameters have been outlined. In particular, the studied system showed a shifting between the phases the ferromagnetic phase and the paramagnetic one, at very low temperature values. [ABSTRACT FROM AUTHOR]

Fullerenes interact positively with many metal-based catalysts via intense electron transfer. Yet, we here revealed that C60 serves as a probe due to its deactivation of the active sites of single-atom O2 reduction electrocatalysts. C60 adsorption to metal atoms creates steric hindrance that restricts the access of O2 to the active sites. [ABSTRACT FROM AUTHOR]

Buckybowls, bowl‐shaped polyaromatic hydrocarbons, have received intensive interest owing to their multifaceted potentials in supramolecular chemistry and materials science. Buckybowls possess unique chemical and physical properties associated with their concave and convex faces. In view of the shape complementarity, which is one of the key factors for host‐guest assembly, buckybowls are ideal receptors for fullerenes. In fact, the host‐guest assembly between buckybowls and fullerenes is one of the most active topics in buckybowls chemistry, and the resulting supramolecular materials show promising applications in optoelectronics, biomaterials, and so forth. In this tutorial review, we present an overview for the progress on fullerene receptors based on buckybowls over the last decade. [ABSTRACT FROM AUTHOR]

ABSTRACT A method for in situ fabrication of Al@C nanocomposite energetic additives through pulsed discharge in liquid cyclohexane has been proposed. The obtained Al@C nanocomposites consist of large aluminum nanoparticles (over 100 nm) enveloped by fullerenes and a carbon matrix with smaller aluminum particles (under 100 nm) embedded within. DSC–TGA curves indicate that the heat release of Al@C is higher than that of micron‐sized and nano‐sized aluminum particles. Al@C nanocomposites effectively reduce the ignition delay for liquid fuels. The energy efficiency of this method is much higher than that of continuous arc ablation, with a yield of up to 2.5 mg/min. This method allows for the simple, convenient, and safe fabrication of energetic additives, presenting a promising prospect for large‐scale industrial production. [ABSTRACT FROM AUTHOR]

Biomass three‐dimensional composite aerogels have garnered significant attention in the realm of wearable electronic skin owing to their favorable properties, including excellent human compatibility, environmentally benign degradability, and continuous porous architecture. However, conventional biomass aerogels suffer from inadequate mechanical flexibility, susceptibility to irreversible deformation under high compressive stress, and limited reusability, thereby constraining their applicability in sensing technologies. To address these limitations, this study presents the development of porous CCS/KH560/PEI/CNT‐COOH (CKPC) composite aerogels through a freeze–drying process. Chemical crosslinking was achieved using silane coupling agent (KH560) with carboxymethyl chitosan (CCS) and polyethyleneimine (PEI), while carboxylated carbon nanotubes (CNT‐COOH) were incorporated as conductive fillers. This approach successfully overcame the issues of poor mechanical properties, low elasticity, and unbalanced sensitivity‐sensing range trade‐off in chitosan‐based aerogel sensors. The results revealed that the porous CKPC aerogels exhibited a remarkable mechanical compressive strain of 86.3% while maintaining structural integrity post‐unloading. The CKPC composite aerogel‐based sensor demonstrated a high sensitivity of 42.9 within a wide strain range of 60%–76.3%, accompanied by a stable and repeatable electrical signal response across varying strains. The porous structure of the CKPC conductive aerogel sensor holds promising applications in human motion monitoring and flexible electronics. [ABSTRACT FROM AUTHOR]

Incorporating transition metal atoms and creating porphorin-like N 4 cavity are effective strategies for improving the hydrogen storage capability of carbon materials. In this view, we designed and addressed the hydrogen uptake properties of TM 4 C 8 N 8 (TM = Sc, Y, Ti) cages originating from C 24 to overcome TM clustering. The stabilities of three clusters were confirmed by molecular dynamic simulation. Sc 4 C 8 N 8 /Y 4 C 8 N 8 /Ti 4 C 8 N 8 can bind up to 20/20/36H 2 molecules with a higher gravimetric density of 9.35/6.67/15.27 wt%, compared to the goal of 5.5 wt% proposed by the US-DOE. The interaction between H 2 molecules and the hosts can be identified as van der Waals attractions. The average binding energies of Sc 4 C 8 N 8 (H 2) 20 /Y 4 C 8 N 8 (H 2) 20 /Ti 4 C 8 N 8 (H 2) 36 at M06(D3) and PBE(D3) functional are 0.159/0.173/0.128 eV/H 2 and 0.139/0.141/0.102 eV/H 2 , respectively, meeting the desirable range of reversible hydrogen storage. Furthermore, an investigation was conducted on the impact of pressure and temperature on the hydrogen storage capabilities of TM 4 C 8 N 8 (TM = Sc, Y, Ti). The desorption temperature exhibits a positive correlation with increasing pressure. The realization of hydrogen release at near mild conditions and the reversibility of hydrogen adsorption/desorption cycles were demonstrated using the van't Hoff equation and ADMP-MD simulations, respectively. Compared with the monomer, the hydrogen storage capacities of (TM 4 C 8 N 8) 2 (TM = Sc, Y, Ti) dimers are slightly reduced. [Display omitted] • Two novel TM-decorated and N-substituted defective C 24 fullerenes are designed and optimized by using two functionals. • MD simulations confirm the thermodynamic stability of the TM 4 C 8 N 8 (TM = Sc, Y, Ti) fullerenes. • The H 2 gravimetric density of Sc 4 C 8 N 8 /Y 4 C 8 N 8 /Ti 4 C 8 N 8 is 9.35/6.67/15.27 wt%. • H 2 molecules are strongly bound at 77 K and get efficiently released at elevated temperature. • The (Sc 4 C 8 N 8) 2 /(Y 4 C 8 N 8) 2 /(Ti 4 C 8 N 8) 2 dimer has a gravimetric density of 8.49/6.00/9.10 wt%. [ABSTRACT FROM AUTHOR]

In this work development of structural and chemical properties of four nanoporous hybrid carbons has been presented. The carbons were synthesized by direct carbonization at 450, 600, 750 and 900 °C of the terpolymeric hybrid precursor composed of methacrylamide, divinylbenzene and trimethoxyvinylsilane and impregnated with sulfanilic acid (SA) as the surface modifier. The conditions of the carbonization process were set on the basis of the thermogravimetric analysis combined with FTIR analysis of the evolved gases (TGA-EGA). The use of SA contributed to the reduction of the carbonization temperature by about 100 °C and resulted in carbons with very uniform and bimodal porosity with the width range of about 1 and 14–28 nm. Spectral (ATR, Raman, XPS) and X-ray diffraction methods used to characterize the resulting carbon products allowed to define the gradual changes taking place in the morphological and chemical structure of the prepared materials. Cyclic and symmetrical structures of silicates species were gradually replaced by amorphous arrangements. At the same time, the increase in the sp2/sp3 carbon ratio from 1 to 65% proved progressive ordering and aromatization of the carbonized polymeric hybrid precursor. Some functional groups (e.g., N-containing) were built into carbon clusters forming pyridinic, pyrrolic and N-graphitic like structures, while others (e.g., carbonyls) were removed from the surface. [ABSTRACT FROM AUTHOR]

Neurodegenerative diseases and brain tumors are significant medical ailments that impact the brain. Administering therapeutic drugs to the brain is more challenging compared to other organs or systems. The existence of the blood-brain barrier (BBB) poses significant complexities and challenges in delivering drugs to the brain. This study explores the potential of Fullerene nanoparticles as a novel therapeutic agent for delivering drugs to the brain and their neuroprotective roles within the central nervous system. Novel drug delivery methods have been devised to surmount obstacles posed by BBB and accomplish targeted drug delivery to the brain. Carbon nanostructures are an excellent option for delivering drugs into the brain because they have favorable biocompatibility and can easily penetrate BBB. Furthermore, these nanocarriers has the potential to serve as a therapeutic agent inside the central nervous system, exhibiting neurogenerative properties in some cases. Additionally, their impact on the proliferation of neurons and their ability to counteract the formation of amyloid plaques is particularly remarkable. Carbon-based nanomaterials, including zero-dimensional fullerene (C60), one-dimensional carbon nanotubes (CNTs), and twodimensional graphene, have shown significant potential in the area of nanomedicine. This is attributed to their unique blend of chemical and physical characteristics, as well as their hydrophobic surfaces. Fullerene nanoparticles have the potential to greatly improve the treatment of brain illnesses by serving as both carriers and therapeutic agents. [ABSTRACT FROM AUTHOR]

The quest for alternative energy sources has been spurred by the drawbacks and environmental risks of fossil fuels, with hydrogen emerging as a viable contender. But finding materials that can effectively store hydrogen with the best adsorption energy is a major obstacle to building a hydrogen‐based economy. As a result, a significant amount of research has been conducted worldwide to examine fullerene's (C60) potential for hydrogen adsorption. The results of extensive DFT calculations are presented here, pertaining to the adsorption of hydrogen molecules onto fullerenes doped with alkali metals, namely Rubidium (Rb), Ceasium (Cs), and Fransium (Fr). The study analyzes a number of parameters, such as global properties, electronic, optical, and surface annihilation energy. These analyses are performed using the Gaussian 09 simulation package with the 6–31G/B3LYP level of theory DFT methodology. The findings show that an exothermic process is involved in the adsorption of hydrogen onto fullerene doped alkali elements, as evidenced by the negative adsorption energy. The attractive interactions between the polarized dipole of hydrogen molecules and the surface dipole of doped fullerenes can be the cause of this exothermicity. These results imply that fullerenes decorated with alkali metals are promising as likely hydrogen storage media. [ABSTRACT FROM AUTHOR]

Among C60's diverse functionalities, its potential application in CO2 sequestration has gained increasing interest. However, the processes involved are sensitive to the molecule's electronic structure, aspects of which remain debated and require greater precision. To address this, we performed structural optimization of fullerene C60 using the QM MP2/6–31G* method. The nonplanarity of the optimized icosahedron is characterized by two types of dihedral angles: 138° and 143°. The 120 dihedrals of 138° occur between two hexagons intersecting at C–C bonds of 1.42 Å, while the 60 dihedrals of 143° are observed between hexagons and pentagons at C–C bonds of 1.47 Å. NBO analysis reveals less pyramidal sp1.78 hybridization for carbons at the 1.42 Å bonds and more pyramidal sp2.13 hybridization for the 1.47 Å bonds. Electrostatic potential charges range from −0.04 a.u. to 0.04 a.u. on the carbon atoms. Second-order perturbation analysis indicates that delocalization interactions in the C–C bonds of 1.42 Å (143.70 kcal/mol) and 1.47 Å (34.98 kcal/mol) are 22% and 38% higher, respectively, than those in benzene. MP2/Def2SVP calculations yield a correlation energy of 13.49 kcal/mol per electron for C60, slightly higher than the 11.68 kcal/mol for benzene. However, the results from HOMO-LUMO calculations should be interpreted with caution. This study may assist in the rational design of fullerene C60 derivatives for CO2 reduction systems. [ABSTRACT FROM AUTHOR]

This work conducts a comprehensive theoretical study on the non‐covalent complexation between cyclocarbons and C60 fullerene for the first time. The binding energy between cyclocarbons and C60 fullerene is significantly stronger than that between two C18 or two C60 fullerenes, indicating a particularly strong affinity. The cyclocarbons and C60 fullerene can spontaneously assemble into complexes in the gas phase at room temperature, and the hydrophobic effect caused by the solvent environment can promote this binding. The binding strength with C60 fullerene increases almost linearly with the increase of cyclocarbon size, and the C34@C60 dimer exhibits a perfect nano‐Saturn structure. As the ring size increases, the angle between the two cyclocarbons of the 2 : 1 trimers formed by cyclocarbons and C60 fullerene gradually decreases. In C60@2 C34 trimer, the fullerene is symmetrically surrounded by two cyclocarbons. The results on the trimers formed by cyclocarbon and C60 fullerenes in a 1 : 2 ratio showed when the cyclocarbon sandwiched between two fullerenes is not quite large, the trimers exhibit an ideal dumbbell‐like structure, and the presence of the first fullerene has a significant synergistic effect on the binding of the second one. The cyclocarbon greatly promotes the dimerization of fullerenes, which acted as a "molecular glue". [ABSTRACT FROM AUTHOR]

Direct seawater hydrogen production via electrolysis would be a transformative technology for large‐scale pathways for future sustainable energy systems. However, prohibiting the formation of insoluble hydroxides and promoting proton supply at the electrode‐seawater interface are extremely desirable but remain challenging. Herein, inspired by the dual‐metal pair sites in natural enzyme, the de novo design of an efficient, robust, and precise electron‐donating Cu‐modulated ruthenium clusters on porous carbon matrix (Cu@Runc‐C) is reported as a high proton supply and anti‐poisoning cathode material for superior direct seawater hydrogen production. Benefitting from the unique Cu@Runc pair sites, the cathode exhibits particularly high hydrogen evolution activities with ultralow overpotentials to reach a high current density of 300 mA cm−2 in both alkaline (115 mV) and seawater (459 mV) electrolytes, and notably, the cathode can maintain superior long‐lasting stability in seawater electrolysis. The mechanism exploration demonstrates that the ruthenium cathode with Cu@Runc pair sites exhibits low oxophilic and fast proton‐transferring local reaction environments to prohibit the formation of insoluble precipitates and provide efficient proton supply within the electrode‐seawater interface. It is expected that the proposed bioinspired regulation strategy offers a new pathway for constructing efficient, robust, and selective cathode materials for scalable seawater hydrogen production. [ABSTRACT FROM AUTHOR]

A molecular graph p-distance coloring is a partitioning of atoms in such a way that there are no path of distance less than or equal to p between the atoms of each set. A fullerene graph is a planar 3-connected cubic graph whose faces are pentagons and hexagons. In this paper we apply some existing coloring algorithms for partitioning atoms of fullerenes based on their distances from each other. We also use these algorithm for coloring faces of some fullerenes. [ABSTRACT FROM AUTHOR]

Relative populations of the four energy-lowest IPR (isolated-pentagon-rule) isomers of Er@C82 under the high-temperature synthetic conditions are computed using the Gibbs energy based on characteristics from the density functional theory calculations (B3LYP/6-31+G*∼SDD energetics, B3LYP/6-31G*∼SDD entropy). Two leading isomers are predicted - Er@ C 2 v (9) -C82 and Er@ C s (6) -C82. The calculated equilibrium isomeric relative populations agree with available observations. As Er@C82 is one of the metallofullerenes recently used as dopants for improvement of efficiency and stability of perovskite solar cells, the calculations should help in finding rules for further selections of fullerene endohedrals for such new applications in photovoltaics. [ABSTRACT FROM AUTHOR]

Cumulenes are valuable precursors to an entire series of more complex organic derivatives. Cyclic cumulenes present a special case, since they possess an increased potential to possess a high order of symmetry. The stability of the cumulene molecule can be brought forth through the construction of crossed clusters. In this case, molecular modeling tools were employed in order to provide insights into the construction and stability of 3 C26 triple crossed C26 cyclic cumulene cluster. The study revealed that is a very little change in the total energy per atom (or per electron) of triple crossed 3 C26 when compared with C26 (0.00002 Hartree/e, which is less than 0.01 ‰). Other important parameters, such as the HOMO-LUMO gap and the angles between the planes of the molecular rings, suggest its kinship with fullerenes and the regular tetrahedron. Furthermore, in order to proof the suitability of the approach and of its results a symmetry constrained optimization study was conducted using Z-matrix internal coordinates with Gaussian software. At DFT BLYP 6-311 G* theory level a symmetry constrained optimization of the 3 C26 cluster converged, which suggests the possibility of obtaining this cluster by synthetic means. [ABSTRACT FROM AUTHOR]

Relative populations of the four energy-lowest IPR (isolated-pentagon-rule) isomers of Er@C82 under the high-temperature synthetic conditions are computed using the Gibbs energy based on characteristics from the density functional theory calculations (B3LYP/6-31+G*∼SDD energetics, B3LYP/6-31G*∼SDD entropy). Two leading isomers are predicted - Er@ C 2 v (9) -C82 and Er@ C s (6) -C82. The calculated equilibrium isomeric relative populations agree with available observations. As Er@C82 is one of the metallofullerenes recently used as dopants for improvement of efficiency and stability of perovskite solar cells, the calculations should help in finding rules for further selections of fullerene endohedrals for such new applications in photovoltaics. [ABSTRACT FROM AUTHOR]

Docetaxel (DTX) has become widely accepted as a first-line treatment for metastatic breast cancer; however, the frequent development of resistance provides challenges in treating the disease.C60 fullerene introduces a unique molecular form of carbon, exhibiting attractive chemical and physical properties. Our study aimed to develop dicarboxylic acid-derivatized C60 fullerenes as a novel DTX delivery carrier. This study investigated the potential of water-soluble fullerenes to deliver the anti-cancer drug DTX through a hydrophilic linker. The synthesis was carried out using the Prato reaction. The spectroscopic analysis confirmed the successful conjugation of DTX molecules over fullerenes. The particle size of nanoconjugate was reported to be 122.13 ± 1.63 nm with a conjugation efficiency of 76.7 ± 0.14%. The designed conjugate offers pH-dependent release with significantly less plasma pH, ensuring maximum release at the target site. In-vitro cell viability studies demonstrated the enhanced cytotoxic nature of the developed nanoconjugate compared to DTX. These synthesized nanoscaffolds were highly compatible with erythrocytes, indicating the safer intravenous route administration. Pharmacokinetic studies confirmed the higher bioavailability (~ 6 times) and decreased drug clearance from the system vis-à-vis plain drug. The histological studies reveal that nanoconjugate-treated tumour cells exhibit similar morphology to normal cells. Therefore, it was concluded that this developed formulation would be a valuable option for clinical use. [ABSTRACT FROM AUTHOR]

Fullerenes, as characteristic carbon nanomaterials, offer significant potential for diverse applications due to their structural diversity and tunable properties. Numerous isomers can exist for a specific fullerene size, yet a comprehensive understanding of their fundamental properties remains elusive. In this study, we construct an up-to-date computational database for C20–C60 fullerenes, consisting of 5770 structures, and calculate 12 fundamental properties using DFT, including stability (binding energy), electronic properties (HOMO-LUMO gap), and solubility (partition coefficient logP). Our findings reveal that the HOMO-LUMO gap weakly correlates with both binding energy and logP, indicating that electronic properties can be tailored for specific uses without affecting stability or solubility. In addition, we introduce a set of topological features and geometric measures to investigate structure-property relationships. We apply atom, bond, and hexagon features to effectively predict the stability of C20–C60 fullerenes, surpassing the conventional qualitative isolated pentagon rule, and demonstrating their robust transferability to larger-size fullerenes beyond C60. Our work offers guidance for optimizing fullerenes as electron acceptors in organic solar cells and lays a foundational understanding of their functionalization and applications in energy conversion and nanomaterial sciences. [ABSTRACT FROM AUTHOR]

In the antimicrobial resistance era, carbon‐based nanomaterials (CBNs) such as fullerenes, carbon dots, graphene, and their derivatives are promising therapeutic tools in combating viral diseases. This review shows that these materials have broad‐spectrum antiviral activity against 33 viruses belonging to different Baltimore groups. CBNs also exhibit antimicrobial activity against bacteria and fungi and possess a low risk of selecting for resistance, since their primary mode of antimicrobial action involves physically damaging the microbes. CBNs also offer additional promising properties, including enhanced antiviral effectiveness under diverse types of irradiation and facilitating antiviral immune responses. Their potential as antiviral agents is still in its infancy and future research should focus on their toxicity, antiviral mechanisms, pharmacokinetics, and bioavailability. They are also potential antiviral materials for preventing the transmission of viral diseases for use in face masks, shields, hospital and airport surfaces, and elevators, among others. It is anticipated that CBNs will play an increasingly significant role in the fight against viruses and infectious diseases. [ABSTRACT FROM AUTHOR]

Steel slag (SS) as solid waste, has low resource utilization efficiency and seriously endangers environmental safety and human health. To explore the potential utilization value of SS and address the flammability challenge of rigid polyurethane foam (RPUF), with a novel flame‐retardant system composed by SS and dimethyl methyl phosphonate (DMMP) was explored. The DMMP/SS system effectively improved the high temperature stability of the RPUF composites. When the mass ratio of SS and DMMP was 1:1, the limiting oxygen index of RPUF/DMMP/SS reached 23.1 vol% and UL‐94 vertical combustion tests passed V‐2 level. Upon incorporation of 15 wt% DMMP, the initial decomposition temperature (T−5 wt%) reduced to 165.3°C, a decrease of 32.2%, while the Tmax2 and residue yield at 700°C exhibited negligible alteration. The peak heat release rate of RPUF/DMMP/SS composite (118.20 W g−1) was 11.02% lower than that of pure RPUF, indicating the significant enhancement of fire safety of the composites. Results confirmed that a synergistic flame‐retardant mechanism was existed between DMMP and SS in enhancing the fire safety of RPUF composite. Introducing a 20 wt% SS content reduces the ID/IG ratio to 1.85, thereby markedly enhancing its heat resistance. This work provides a new application field of SS and paves a novel approach to enhance fire safety of polymers. [ABSTRACT FROM AUTHOR]

Supramolecular complexes of carbon nanohoops with fullerenes play a key role for the design of novel nanomaterials with technological applications. Herein we investigate with density functional theory (DFT) methods the capability of neutral and dioxidized cycloparaphenylenes (CPPs) to encapsulate all‐boron fullerene B40. Our results show that [9]CPP and [10]CPP are feasible host candidates to encapsulate B40 displaying comparable complexation energies with the all‐carbon analog [10]CPP⊃C60. Upon dioxidation the host‐guest interactions are not affected, whereas the positive charge is delocalized on the CPPs leading to global aromatic character of the hosts. Consequently, the dicationic complexes [n]CPP2+⊃B40 and [10]CPP2+⊃C60 display augmented global shielding cones that strongly shield the guests, as manifested by large upfield shifts in 11B‐NMR and 13C‐NMR signals. Hence, CPP complexes with carbon fullerenes can be extended borospherene B40 host‐guest complexes, as well as to doubly oxidized species stabilized by global host aromaticity, expanding our understanding of carbon nanohoop complexes to boron‐based fullerenes. [ABSTRACT FROM AUTHOR]

The effective treatment of chronic wounds represents a critical global medical challenge demanding urgent attention. Persistent inflammation, driven by an excess of reactive oxygen radicals, sets in motion a detrimental cycle leading to chronic wounds and impeding the natural healing process. This study develops a sprayable wound dressing by covalently grafting amino fullerene to carboxymethylated curdlan (CMC‐C). This novel dressing exhibits excellent biocompatibility, antioxidant, and reactive oxygen species scavenging properties. Furthermore, it demonstrates a targeted affinity for HEK‐a cells, efficiently reducing the inflammatory response while promoting cell proliferation and migration in vitro. Moreover, the animal experiment investigations reveal that CMC‐C significantly accelerates chronic wounds healing by regulating the inflammatory process, promoting collagen deposition, and improving vascularization. These results demonstrate the potential of the sprayable dressing (CMC‐C) in curing the healing of chronic wounds through the modulation of the inflammatory microenvironment. Overall, the sprayable hydrogel dressing based on water‐soluble derivative of fullerene and curdlan emerges as a potential approach for clinical applications in the treatment of chronic wounds. [ABSTRACT FROM AUTHOR]

The electrochemical reduction of CO2 (eCO2RR) that exclusively produces one product at industrial current density is crucial for the substantial storage of renewable energy. Modulating the electronic structure of atomically dispersed catalysts can effectively regulate the adsorption of rate‐determining‐step intermediates to achieve the desired products. Here, the study constructs a hybrid catalyst consisting of single Ag atoms and Ag atomic clusters supported on nitrogen‐doped multi‐walled carbon nanotubes that can effectively regulate the important intermediate structure of *COOH. The X‐ray photoelectron and X‐ray absorption near‐edge spectroscopies demonstrate that turning Ag single atoms into Ag clusters can weaken the electron transfer between Ag–N and present a relatively rich electron state. Thus, the rate‐determining step of *COOH massive formation is significantly accelerated, as proven by in situ synchrotron infrared spectroscopy and density functional theory calculations. Using this strategy, a CO Faradaic efficiency outperforming 99% from −0.3 to −0.8 V (vs reversible hydrogen electrode) with current densities above 200 mA cm−2 and a half‐cell energetic efficiency of 86% is achieved. This work highlights a promising approach to advancing synergistic catalysts for achieving more controllable and efficient eCO2RR. [ABSTRACT FROM AUTHOR]