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The simple method of preparation of highly stable and purified C70 fullerene aqueous solution (C70FAS) is proposed. The features of structural stabilization of C70 fullerenes in an aqueous solution by studying their structural and optical properties using Raman, photoluminescence, infrared reflection-absorption, UV–VIS absorption, and dynamic light scattering spectroscopy methods were analyzed. The experimental results showed that the most likely mechanism for C70 fullerenes stabilization in water is surface hydroxylation with covalent attachment of water hydroxyls to C70 fullerene carbons. Raman and infrared absorption spectra of C70FAS showed characteristic vibrational bands of C70 fullerenes with a slight broadening and low-frequency shift of ∼1 cm−1, indicating the attachment of water hydroxyls to the C70 fullerene carbons. The photoluminescence spectra showed excitonic emission bands of C70 molecules with intensity depending on their content. UV–VIS absorption spectra demonstrate the absorption bands typical for monomeric C70 fullerene. Finally, the dynamic light scattering data confirmed that C70FAS is a typical colloidal fluid containing both individual C70 molecules and their nano aggregates up to 100 nm. These findings provide insights into the stabilization mechanism of C70 fullerenes in water and may have implications for their potential application in nanobiotechnology. [ABSTRACT FROM AUTHOR]

Improving thermal stability is of great importance for the industrialization of polymer solar cells (PSC). In this paper, we systematically investigated the high-temperature thermal annealing effect on the device performance of the state-of-the-art polymer:non-fullerene (PM6:Y6) solar cells with an inverted structure. Results revealed that the overall performance decay (19% decrease) was mainly due to the fast open-circuit voltage (VOC, 10% decrease) and fill factor (FF, 10% decrease) decays whereas short circuit current (JSC) was relatively stable upon annealing at 150 °C (0.5% decrease). Pre-annealing on the ZnO/PM6:Y6 at 150 °C before the completion of cell fabrication resulted in a 1.7% performance decrease, while annealing on the ZnO/PM6:Y6/MoO3 films led to a 10.5% performance decay, indicating that the degradation at the PM6:Y6/MoO3 interface is the main reason for the overall performance decay. The increased ideality factor and reduced built-in potential confirmed by dark J − V curve analysis further confirmed the increased interfacial charge recombination after thermal annealing. The interaction of PM6:Y6 and MoO3 was proved by UV-Vis absorption and XPS measurements. Such deep chemical doping of PM6:Y6 led to unfavorable band alignment at the interface, which led to increased surface charge recombination and reduced built-in potential of the cells after thermal annealing. Inserting a thin C60 layer between the PM6:Y6 and MoO3 significantly improved the cells' thermal stability, and less than 2% decay was measured for the optimized cell with 3 nm C60. [ABSTRACT FROM AUTHOR]

The ability of organic photovoltaics (OPVs) to be deposited on flexible substrates by roll-to-roll (R2R) processes is highly attractive for rapid mass production. Many research teams have demonstrated the great potential of flexible OPVs. However, the fabrication of R2R-coated OPVs is quite limited. There is still a performance gap between the R2R flexible OPVs and the rigid OPVs. In this study, we demonstrate the promising photovoltaic characteristics of flexible OPVs fabricated from blends of low bandgap polymer poly[(2,6-(4,8-bis(5-(2-ethylhexyl)thiophen-2-yl)-benzo[1,2-b:4,5-b′]dithiophene))-alt-(5,5-(1′,3′-di-2-thienyl-5′,7′-bis(2-ethylhexyl)benzo[1′,2′-c:4′,5′-c′]dithiophene-4,8-dione)] (PBDB-T) and non-fullerene 3,9-bis(2-methylene-(3-(1,1-dicyanomethylene)-indanone))-5,5,11,11-tetrakis(4-hexylphenyl)-dithieno[2,3-d:2′,3′-d′]-s-indaceno[1,2-b:5,6-b′]dithiophene (ITIC). We successfully R2R slot-die coated the flexible OPVs with high power conversion efficiency (PCE) of over 8.9% under irradiation of simulated sunlight. Our results indicate that the processing parameters significantly affect the PCE of R2R flexible OPVs. By adjusting the amount of solvent additive and processing temperature, as well as optimizing thermal annealing conditions, the high PCE of R2R slot-die coated OPVs can be obtained. These results provide significant insights into the fundamentals of highly efficient OPVs for the R2R slot-die coating process. [ABSTRACT FROM AUTHOR]

The disease of SARS-CoV-2 has caused considerable morbidity and mortality globally. Spike proteins on the surface of SARS-CoV-2 allow it to bind with human cells, leading to infection. Fullerenes and their derivatives are promising SARS-CoV-2 inhibitors and drug-delivery vehicles. In this study, Gaussian accelerated molecular dynamics simulations and the Markov state model were employed to delve into the inhibitory mechanism of Fullerene–linear-polyglycerol-b-amine sulfate (F–LGPS) on spike proteins. During the study, it was discovered that fullerene derivatives can operate at the interface of the receptor-binding domain (RBD) and the N-terminal domain (NTD), keeping structural domains in a downward conformation. It was also observed that F-LGPS demonstrated superior inhibitory effects on the XBB variant in comparison to the wild-type variant. This study yielded invaluable insights for the potential development of efficient therapeutics targeting the spike protein of SARS-CoV-2. [ABSTRACT FROM AUTHOR]

The recent emergence of non‐fullerene acceptors (NFAs) has energized the field of organic photodiodes (OPDs) and made major breakthroughs in their critical photoelectric characteristics. Yet, stabilizing inverted NF‐OPDs remains challenging because of the intrinsic degradation induced by improper interfaces. Herein, a tin ion‐chelated polyethyleneimine ethoxylated (denoted as PEIE‐Sn) is proposed as a generic cathode interfacial layer (CIL) of NF‐OPDs. The chelation between tin ions and nitrogen/oxygen atoms in PEIE‐Sn contributes to the interface compatibility with efficient NFAs. The PEIE‐Sn can effectively endow the devices with optimized cascade alignment and reduced interface defects. Consequently, the PEIE‐Sn‐OPD exhibits properties of anti‐environmental interference, suppressed dark current, and accelerated interfacial electron extraction and transmission. As a result, the unencapsulated PEIE‐Sn‐OPD delivers high specific detection and fast response speed and shows only slight attenuation in photoelectric performance after exposure to air, light, and heat. Its superior performance outperforms the incumbent typical counterparts (ZnO, SnO2, and PEIE as the CILs) from metrics of both stability and photoelectric characteristics. This finding suggests a promising strategy for stabilizing NF‐OPDs by designing appropriate interface layers. [ABSTRACT FROM AUTHOR]

Constructing hierarchically ordered macro/meso−microporous structures of carbonaceous cathode with matchable pore size and adequate active sites is significant toward large Zn2+ storage, but remains a formidable challenge. Herein, a new perspective is reported for synthesizing phosphorus and nitrogen dual‐doped hierarchical ordered porous carbon (PN‐HOPC) by eliminating the micropore confinement effect and synchronously introducing multi‐chemisorption sites. The interconnected macropore can effectively facilitate long‐distance mass transfer, and meso−microporous wall can promote accessibility of active sites. Density functional theory (DFT) calculations identify that the P and N co‐doping markedly contributes to the reversible adsorption/desorption of zinc ions and protons. Consequently, the optimized PN‐HOPC exhibits outstanding Zn2+ storage capabilities in terms of high capacity (211.9 mAh g−1), superb energy density (169.5 Wh kg−1), and ultralong lifespan (99.3% retention after 60 000 cycles). Systematic ex situ measurements integrating with in situ Raman spectroscopy and electrochemical quartz crystal microbalance (EQCM) techniques elucidate that the superior electrochemical capability is ascribed to the synergistic effect of the Zn2+, H+, and SO42− co‐adsorption mechanism, as well as invertible chemical adsorption. This study not only provides new insights to design advanced carbon materials toward practical applications but also sheds lights on a deeper understanding of charge storage mechanism for zinc‐ion capacitors (ZICs). [ABSTRACT FROM AUTHOR]

Context: The adsorptive separation performances of fullerene pillared graphene nanocomposites (FPGNs) with tunable micro and meso porous morphology are investigated for the binary mixtures of CH4, H2, CO2 and N2 by using grand canonical Monte Carlo (GCMC) simulations. Different fullerene types are considered in designs as pillar to investigate the effects of porosity on the gas separation performances of FPGNs, and the GCMC simulations are performed for an equimolar binary mixture of CO2/H2, CO2/CH4, CO2/N2 and CH4/H2 inspired by industrial gas mixtures. It is found that CO2/N2, CO2/H2 and CH4/H2 selectivity of FPGNs are about 72, 410 and 145 at 298 K and 1 bar, which are higher than those for several adsorbent materials reported. Methods: Five different FPGN models which contain covalently bonded periodical fullerene and graphene units were constructed using C60, C180, C320, C540 and C720 fullerenes, followed by geometry optimization using Open Babel. All GCMC simulations of adsorption were performed in the RASPA. The adsorption isotherms of FPGNs for pure gases are comparatively examined, and their performances are discussed based on the pore structure and isosteric heat of adsorption. Then, the separation factors of FPGNs for equimolar binary mixtures of these gases are elucidated from the difference in the heat of adsorption and the adsorption selectivity. [ABSTRACT FROM AUTHOR]

Using the density functional theory method, hydrogen storage capacity for Yttrium doped fullerene has been studied. Bonding of Y atom with that of C30 is due to the charge transfer taking place from the d-orbital of the Y atom to the 2p-orbital of the C atom of C30. It has been predicted that a single Y atom can adsorb 7 hydrogen molecules, whose binding energy falls within the range as suggested by the U.S. Department of Energy (DOE). Interaction of hydrogen on the metal is because of the Kubas interaction where charge donation occurs from the metal d-orbital to the hydrogen 1s-orbital and there is also back donation as a result the hydrogen adsorption energy is more than physisorption. However, H atoms in the H2 molecule is not getting dissociated, only a small elongation of H–H bond in the H2 molecule is observed. The gravimetric weight percentage for 5 Y atoms loaded fullerene C30, with each Y atom adsorbing 7 H2 molecules is recorded to be 8.060%, higher than the limit of 6.5% by DOE. These findings suggest Y doped fullerene C30 may be considered as a potential candidate for hydrogen storage devices. [ABSTRACT FROM AUTHOR]

A method is proposed for increasing the resistance of a superhydrophobic coating based on a CNT xerogel to frost deposition through the use of decorating nanoparticles. The effects of the addition of fullerenes, carbon nanoonions (CNOs), detonation nanodiamonds, silicon dioxide, and paraffin to the xerogel are tested. An increase in the resistance of the coating to the deposition of condensate in the form of frost is revealed. The addition of fullerene C60 leads to the best results. Increasing the resistance to icing allows us to spend less power on heating the surface during short cold snaps, bypassing the anti-icing properties of the protective superhydrophobic layer. However, the application of this approach shows a deterioration in the resistance of the coating to the penetration of the spray. This is given a qualitative explanation and measures to combat it are proposed. No effect of the additives on the mechanical properties of the coating or its resistance to damage is detected. In additon, decorating additives affect the formation of the coating relief. With this, it is possible to influence the stochastic processes of the formation of roughness during the drying of the xerogel. [ABSTRACT FROM AUTHOR]

Carbon nanomaterials are an emerging class of nano-reinforcements to substitute for metal-based nanomaterials in polymer matrices. These metal-free nano-reinforcement materials exhibit a high surface area, thermal stability, and a sustainable nature. Compared to conventional reinforcements, nano-carbon-reinforced polymer composites provide enhanced mechanical and thermal properties. While previous reviews summarized the functionality of nanocomposites, here, we focus on the thermomechanical properties of nano-carbon-reinforced nanocomposites. The role of carbon nanomaterials, including graphene, MXenes, carbon nanotubes, carbon black, carbon quantum dots, fullerene, and metal–organic frameworks, in polymer matrices for the enhancement of thermal and mechanical properties are discussed. Different from metal-based nanomaterials, carbon nanomaterials offer high specific strength, abundance, and sustainability, which are of considerable importance for commercial-scale applications. [ABSTRACT FROM AUTHOR]

Organic–inorganic hybrid perovskite solar cells (PSCs) attract many researchers in the field of photovoltaic because of their high‐power conversion efficiency and low‐cost manufacturing. However, improper interfacial charge transfer, perovskite degradation, and poor stability are major concerns for their commercialization and scale‐up. Significant efforts have been made in recent years mainly by employing different strategies such as optimizing fabrication, developing novel materials, use of additives, and an interfacial layer in PSCs. Nowadays, carbon materials are widely recognized as promising candidates for alternative usage in PSCs because of their cost effectiveness, high conductivity, appropriate work function (5.0 eV), and low‐temperature sintering process. In addition, the highly hydrophobic nature of the carbon‐based materials prevents moisture penetration into the perovskite layer, resulting in enhanced stability. This review shows how effectively carbon‐based materials can improve the performance of PSCs. First, the different carbon materials such as graphene and its derivatives, fullerenes and its derivatives, carbon quantum dots, and carbon nanotubes are described. Subsequently, the role of these carbon‐based materials employed in electron‐transport layers, hole‐transport layers, and perovskite layers in PSCs is discussed. Thus, this review highlights the recent advancements made in carbon‐based PSCs and their role in improving the performance of PSCs. [ABSTRACT FROM AUTHOR]

Fullerenes are carbon molecules that are found in nature in various forms. They are composed of hexagonal and pentagonal rings that create closed structures. Almost 4 decades ago, fullerenes were identified in the form of C60 and C70, and following the award of the Nobel Prize in Chemistry for this discovery in 1996, many laboratories started working on their water-soluble derivatives that could be used in different industries, including pharmaceutical industries. One of the first fullerene forms that was the focus of different research groups was fullerenol, C60(OH) n (n = 2-44). Both in-vitro and in-vivo studies have shown that polyhydroxylate fullerene derivatives can potentially be used as either antioxidative agents or cytostatics (depending on their co-administration, forms, and concentration/dose) in biological systems. The current review aimed to present a critical view of the potential applications and limitations of fullerenols in oncology, as understood from the past 2 decades of research. [ABSTRACT FROM AUTHOR]

Comprehensive Summary: Efficient charge transport and defect passivation are essential for high efficiency of organic–inorganic hybrid perovskite solar cells (PSCs). Functionalized fullerenes featuring high electron affinity and mobility as well as small reorganization energy have been extensively applied in PSCs toward facilitated electron transport and passivated trap states, leading to improvements of both device efficiency and stability. Herein, we summarize the recent advances, especially in the last three years, in applications of functionalized fullerenes including fullerene derivatives and endohedral metallofullerenes in PSCs. Their functions in trap state passivation, electron transport promotion, crystalline modulation, water/oxygen erosion inhibition, and so on, are discussed in details. In particular, we emphasize novel functions of fullerenes beyond trap state passivation, as well as the synergy of multifunction of fullerenes in improving PSC device performance and stability. Finally, we present an outlook on designing novel multifunctionalized fullerenes toward highly efficient and stable PSC devices. [ABSTRACT FROM AUTHOR]

Two combined ellipsometric techniques—variable angle spectroscopic ellipsometry (VASE) and variable temperature spectroscopic ellipsometry (VTSE)—were used as tools to study the surface order and dielectric properties of thin films of a poly(3-hexylthiophene-2,5-diyl) (P3HT) mixture with a fullerene derivative (6,6-phenyl-C71-butyric acid methyl ester) (PC70BM). Under the influence of annealing, a layer of the ordered PC70BM phase was formed on the surface of the blend films. The dielectric function of the ordered PC70BM was determined for the first time and used in the ellipsometric modeling of the physical properties of the P3HT:PC70BM blend films, such as their dielectric function and thickness. The applied ellipsometric optical model of the polymer–fullerene blend treats the components of the blend as a mixture of optically ordered and disordered phases, using the effective medium approximation for this purpose. The results obtained using the constructed model showed that a layer of the ordered PC70BM phase was formed on the surface of the layer of the polymer and fullerene mixture. Namely, as a result of thermal annealing, the thickness of the layer of the ordered fullerene phase increased, while the thickness of the underlying material layer decreased. [ABSTRACT FROM AUTHOR]

The cathode interlayer plays a vital role in organic solar cells, which can modify the work function of electrodes, lower the electron extraction barriers, smooth the surface of the active layer, and remove solvent residuals. However, the development of organic cathode interlayer lags behind the rapidly improved organic solar cells because their intrinsic high surface tension can lead to poor contact with the active layers. Herein, a double‐dipole strategy is proposed to enhance the properties of organic cathode interlayers, which is induced by incorporating nitrogen‐ and bromine‐containing interlayer materials. To verify this approach, the state‐of‐the‐art active layer composed of PM6:Y6 and two prototypical cathode interlayer materials, PDIN and PFN‐Br is selected. Using the cathode interlayer PDIN: PFN‐Br (0.9:0.1, in wt.%) in the devices can reduce the electrode work function, suppress the dark current leakage, and improve charge extractions, leading to enhanced short circuit current density and fill factor. The bromine ions tend to break from PFN‐Br and form a new chemical bond with the silver electrode, which can adsorb extra dipoles directed from the interlayer to silver. These findings on the double‐dipole strategy provide insights into the hybrid cathode interlayers for efficient non‐fullerene organic solar cells. [ABSTRACT FROM AUTHOR]

Comprehensive Summary: Efficient charge transport and defect passivation are essential for high efficiency of organic–inorganic hybrid perovskite solar cells (PSCs). Functionalized fullerenes featuring high electron affinity and mobility as well as small reorganization energy have been extensively applied in PSCs toward facilitated electron transport and passivated trap states, leading to improvements of both device efficiency and stability. Herein, we summarize the recent advances, especially in the last three years, in applications of functionalized fullerenes including fullerene derivatives and endohedral metallofullerenes in PSCs. Their functions in trap state passivation, electron transport promotion, crystalline modulation, water/oxygen erosion inhibition, and so on, are discussed in details. In particular, we emphasize novel functions of fullerenes beyond trap state passivation, as well as the synergy of multifunction of fullerenes in improving PSC device performance and stability. Finally, we present an outlook on designing novel multifunctionalized fullerenes toward highly efficient and stable PSC devices. [ABSTRACT FROM AUTHOR]

HCV, hepatitis C virus, is a virus that causes damage to the liver. Both chronic infection or lack of treatment increase morbidity except if it is an acute infection, as the body clears the virus without any intervention. Also, the virus has many genotypes, and until now, there has yet to be a single treatment capable of affecting and treating all these genotypes at once. This review will discuss the main and most used old treatments, IFN-a, PEG IFN-a, Ribavirin, Celgosvir, and sofosbuvir alone and with the combination of other drugs and their drawbacks. They should be given in combination to improve the effect on the virus compared with being administrated independently, as in the case of sofosbuvir. For these reasons, the need for new treatments and diagnostic tools arises, and the rule of nanotechnology comes here. The role of carbon nanotubes, dendrimers, and fullerenes will be discussed. CNTs, carbon nanotubes, are one-dimensional structures composed of a cylindrical sheet of graphite and are mainly used for diagnostic purposes against HCV. Dendrimers, three-dimensional highly branched structures, are macromolecules that provide better drug delivery and treatment options due to their unique structure that can be modified, producing versatile types; each has unique properties. Fullerenes which are cage like structures derived and closely related to CNTs, and composed of carbon atoms that can be substituted by other atoms which in return open unlimited usage for these carbon based materials. Fullerenes rule is unique since it has two mechanisms that prevent the virus from binding and acting on the virus-replicating enzyme. However, their charge needs to be determined; otherwise, it will lead to cytotoxicity. Lastly, no review has been done on the role of nanotechnology against HCV yet. [ABSTRACT FROM AUTHOR]

The physicochemical properties of fullerene‐based materials typically vary depending on the type and mode of addition of functional groups; therefore, developing fullerene derivatives with novel structures is imperative for further progress in materials science. In this study, we develop an efficient one‐step strategy for synthesizing cyclobutene‐annulated fullerene derivatives (cyclobutenofullerenes) and characterize their electronic properties. Despite the steric strain, cyclobutenofullerenes can be easily prepared via a one‐step reaction of C60 with a secondary propargylic phosphate. Structural analysis of the reaction intermediates suggests that the cascade reaction proceeds through a formal [2+2] cycloaddition of C60 with an allene, caused by the 1,3‐migration of the propargylic phosphate, followed by an additional 1,3‐migration and the subsequent 1,2‐elimination of the phosphodiester moiety. [ABSTRACT FROM AUTHOR]

Polyhedral molecules are appealing for their eye‐catching architecture and distinctive chemistry. Perfluorination of such, often greatly strained, compounds is a momentous challenge. It drastically changes the electron distribution, structure and properties. Notably, small high‐symmetry perfluoropolyhedranes feature a centrally located, star‐shaped low‐energy unoccupied molecular orbital that can host an extra electron within the polyhedral frame, thus producing a radical anion, without loss of symmetry. This predicted electron‐hosting capacity was definitively established for perfluorocubane, the first perfluorinated Platonic polyhedrane to be isolated pure. Hosting atoms, molecules, or ions in such "cage" structures is, however, all but forthright, if not illusionary, offering no easy access to supramolecular constructs. While adamantane and cubane have fostered numerous applications in materials science, medicine, and biology, specific uses for their perfluorinated counterparts remain to be established. Some aspects of highly fluorinated carbon allotropes, such as fullerenes and graphite, are briefly mentioned for context. [ABSTRACT FROM AUTHOR]

Herein, we present a systematic study of the photochemical behavior of a set of fullerene compounds bearing various organic addends attached to the fullerene cage. It has been shown that the yield of photodimerization products strongly depends on the structure and electronic properties of the material, primarily the electron affinity (acceptor strength) of the modified fullerene core. This finding being inconsistent with the conventional [2+2]cycloaddition mechanism and pointed to an alternative pathway. This proposed pathway involves photoinduced charge separation followed by back charge transfer events leading to the efficient generation of triplet excitons, which are responsible for the formation of dimerized species. The light‐induced charge separation pathway was confirmed by electron spin resonance spectroscopy and was supported by theoretical calculations. The revealed mechanism allows one to control the photochemical behavior of the fullerene derivatives via rational structural engineering: some of the compounds were shown to be fully resistant to photodimerization, which makes them promising candidates in the development of stable organic photovoltaics. Furthermore, this approach could be used to suppress back charge transfer in donor‐acceptor blends and hinder the formation of triplet excitons which represents one a major energy loss channel in the current generation of organic solar cells. [ABSTRACT FROM AUTHOR]

Besides inherent fullerene-like hollow spheres, the metallasupramolecular chemistry of pentaphosphaferrocenes and CuBr2 afforded a conceptually new product, a compact 3.2 nm sized supramolecule [{1d}6(CuBr)32(CH3CN)6] formed by six largest pentaphosphaferrocene units [CpBIGFe(η5-P5)] (1d: CpBIG = η5-C5(4-nBuC6H4)5) so far and a framework of 32 copper and 32 bromide ions. [ABSTRACT FROM AUTHOR]

Based on the newly synthesized seleno[3,2-b]selenophene unit, two near-infrared non-fullerene acceptors (NFAs) of 4Se and 5Se are constructed by replacing four or all sulfurs with selenium in high-efficiency Y-series NFAs. Consequently, binary devices based on 4Se and 5Se afford PCEs of 15.17% and 15.23%, respectively, with a photoelectric response approaching 1000 nm. More excitingly, the energy loss of the 5Se-based device was as low as 0.477 eV along with almost the smallest non-radiative loss of ∼0.15 eV thus far. [ABSTRACT FROM AUTHOR]

Besides inherent fullerene-like hollow spheres, the metallasupramolecular chemistry of pentaphosphaferrocenes and CuBr2 afforded a conceptually new product, a compact 3.2 nm sized supramolecule [{1d}6(CuBr)32(CH3CN)6] formed by six largest pentaphosphaferrocene units [CpBIGFe(η5-P5)] (1d: CpBIG = η5-C5(4-nBuC6H4)5) so far and a framework of 32 copper and 32 bromide ions. [ABSTRACT FROM AUTHOR]

Regioselective poly-functionalization of fullerenes is highly desired to boost the applicability of pure-isomer poly-adducts. Here, we show how the supramolecular nanocapsule 1·(BArF)8 acts as a supramolecular mask and provides a two-fold enhancement up to 56% of equatorial e,e-bis-PCBM-C60 adducts using semi-stabilised sulfur ylides as reagents. This strategy conforms to a rapid and straightforward methodology in comparison to the reported tedious multi-stage and multicolumn HPLC process in peak-recycling mode. [ABSTRACT FROM AUTHOR]

Organic photodetectors (OPDs) based on non‐fullerene acceptors (NFAs) have received considerable attention because of their potential for use in various commercial applications as near‐infrared (NIR) light sensing platforms. However, recent OPDs suffer from low NIR photoresponse and large dark/noise currents with narrow bandgap organic photoactive materials. Herein, a π‐bridge molecular engineering strategy replacing alkoxythienyl with benzothiadiazole for ultra‐narrow bandgap (ultra‐NBG) NFAs is designed to achieve simultaneously high photoresponse at NIR region and low noise current density, thereby leading to excellent NIR (≈1050 nm) detectivity (D*). The newly synthesized ultra‐NBG NFAs, namely COB and CBT with optical bandgaps below 1.14 eV, present high responsivity (R) with 0.369 and 0.080 A W−1, respectively, at a wavelength of 1050 nm. Especially, with effectively suppressed noise current density, COB‐based OPD exhibits a high NIR (≈1050 nm) D* value of 2.18 × 1011 cm Hz1/2 W−1 at −0.5 V bias. The obtained R and D* values for these NFAs exceed or are comparable to those of a commercial Si photodetector at 1050 nm. This work provides important insight into the π‐bridge molecular engineering strategy for ultra‐NBG NFAs, which facilitate achieving highly sensitive NIR OPDs with high NIR photoresponse and low dark/noise current. [ABSTRACT FROM AUTHOR]

Open‐[60]fullerenes possessing a huge orifice with a ring‐atom count exceeding 19 have been confined to only a few examples. Herein, we report a 20‐membered‐ring orifice which enables for a guest molecule such as H2, N2, and CH3OH to be encapsulated inside the [60]fullerene cavity. In addition, a 21‐membered‐ring orifice was prepared via a reductive decarbonylation, in which one of the carbon atoms was moved out of the [60]fullerene skeleton as an N,N‐dimethylamide group. At a low temperature of −30 °C, an Ar atom was encapsulated with an occupation level up to 52 %. At around room temperature, the amide group on the orifice rotates along with the C(amide)−C(fullerene) bond axis, realizing a self‐inclusion of the methyl substituent on the amide group as confirmed NMR spectroscopically and computationally. [ABSTRACT FROM AUTHOR]

A model of the arrangement of atoms of interstitial impurity in iron austenite is developed, according to which an introduction of an interstitial impurity atom causes transformation of a regular close packing (CP or FCC) composed of octahedrons and tetrahedrons into a cementite-type local prismatic packing by diagonal flipping. Carbon dissolves in the crystalline structure of iron austenite as a centered five-atom tetrahedral cluster, which represents a fragment of the carbon packing in the crystalline structure of diamond. The diffusion of the impurity atom is accompanied by a transformation into a prism in the neighboring lattice period, while the prismatic packing in the initial location of the impurity atom is reconstructed back into a conventional interstitial void. To check the adequacy of the proposed model, theoretical calculations of the activation enthalpy of carbon and nitrogen diffusion in austenite were performed, according to which the activation enthalpy values are 149 ± 20 and 155 ± 20 kJ/mol, respectively, which is fairly consistent with the experimental data reported in the literature (153 and 169 kJ/mol). [ABSTRACT FROM AUTHOR]

Non-Fullerene acceptors (NFAs) are attracting much attention from scientists worldwide for their potential use in organic solar cells (OSC). Herein, we developed C-shaped NFAs acceptors (FA1–FA10) by performing end-capped alteration on GL1. The structural-property relation and optoelectronic characteristics were examined theoretically. Furthermore, the impact of structural changes on the optoelectronic characteristics of FA1–FA10 molecules was investigated by using density functional theory (DFT), and time-dependent DFT. The photo-physical and optoelectronic features such as frontier molecular orbitals, electron–hole overlapping, excitation and binding energy, molecular electrostatic potential, the density of states, transition density matrix, open circuit voltage, and reorganization energies of hole and electron, of the designed materials have been simulated. Compared to GL1 (R), the developed materials displayed a red-shifted absorption (ranges 769.84–856.36 nm), better electric-charge movement, lower binding (0.30 eV), and excitation energies (1.28 eV), and narrower bandgaps (ranges 1.59–1.79 eV), respectively. Therefore, we suggest these to synthetic researchers for the future development of efficient OSCs. Non-Fullerene acceptors attracting much attention owing to their potential use in organic solar cells. Therefore, we designed ten new C-shaped NFAs acceptors (FA1-FA10) by performing end-capped alteration on the reference molecule GL1 and studied their structural-property relation, optoelectronic and photo-physical characteristics theoretically. We highly suggest these designed materials to synthetic researchers for the future development of efficient organic solar cells. [ABSTRACT FROM AUTHOR]

Organic cocrystals, which are assembled by noncovalent intermolecular interactions, have garnered intense interest due to their remarkable chemicophysical properties and practical applications. One notable feature, namely, the charge transfer (CT) interactions within the cocrystals, not only facilitates the formation of an ordered supramolecular network but also endows them with desirable semiconductor characteristics. Here, we present the intriguing ambipolar CT properties exhibited by nanosheets composed of single cocrystals of C70/ferrocene (C70/Fc). When heated to 150 °C, the initially ambipolar monoclinic C70/Fc nanosheet-based field-effect transistors (FETs) were transformed into n-type face-centered cubic (fcc) C70 nanosheet-based FETs owing to the elimination of Fc. This thermally induced alteration in the crystal structure was accompanied by an irreversible switching of the semiconducting behavior of the device; thus, the device transitions from ambipolar to unipolar. Importantly, the C70/Fc nanosheet-based FETs were also found to be much more thermally stable than the previously reported C60/Fc nanosheet-based FETs. Furthermore, we conducted visible/near-infrared diffuse reflectance and photoemission yield spectroscopies to investigate the crucial role played by Fc in modulating the CT characteristics. This study provides valuable insights into the overall functionality of these nanosheet structures. [ABSTRACT FROM AUTHOR]

Structure vis-à-vis the stability of mono- and poly-atomic buckminsterfullerene (C 60 ) complexes are capable of providing intrigue information about these systems. To obtain an insight of these complexes, geometrical parameters of fullerene encapsulated noble gas elements (He, Ne and Ar) and poly-atomic molecules (H 2 , H 2 O, NH 3 and CH 4 ) are computed at the restricted Hartree-Fock (RHF) as well as density functional (DFT) at the Becke, 3-parameter, Lee-Yang-Parr (B3LYP) level of theories. Ellipticity values estimated from mean maximal and mean minimal diameters of these endohedrals are found to be ∼ 0.2 which indicate that these complexes are of spheroidal shape. It is further observed that the fullerene ring is resilient to deformation and the structural parameters of these systems depend more on the method than the embedded system. Binding energies of these complexes are computed at the RHF, DFT, second order Möller-Plesset perturbation (MP2), spin-component scaled (SCS) MP2 and coupled-cluster with single and double excitation (CCSD) level of theories to assess electron correlation effects on the stability of these endohedrals. Resulted energies from the RHF procedure are found to be positive (energetically unstable), whereas those yielded by MP2 and SCS-MP2 procedures predict these endohedrals to be stable. CCSD calculations also exhibit similar trend except for H 2 O complex. Binding energies obtained using RHF, MP2, SCS-MP2 and CCSD procedures with correlation consistent polarized basis indicate a strong correlation between the basis set and the stability of these endohedral complexes. [ABSTRACT FROM AUTHOR]

Semiconductor nanowhiskers, particularly nanostructured whiskers based on zero-dimensional (0D) C70 fullerene, are being actively discussed due to the great potential of their application in modern electronics. For the first time, we proposed and implemented a method for the synthesis of nanostructured C70 fullerene whiskers based on the self-organization of C70 molecules during the thermal evaporation of C70 droplets on the substrate surface. We found that the onset of the synthesis of C70 nanowhiskers upon the evaporation of drops of a C70 solution in toluene on the substrate surface depends on the substrate temperature. We have provided experimental evidence that an increase in both the C70 concentration in the initial drop and the substrate temperature leads to an increase in the geometric dimensions of C70 nanowhiskers. The obtained results provide useful vision on the role of solute concentration and substrate temperature in the synthesis of one-dimensional materials. [ABSTRACT FROM AUTHOR]

The self-organization properties of C70 fullerene molecules in a xylene/tetrahydrofuran binary mixture were studied for the first time by optical absorption, refractometry, and dynamic light scattering. A correlation has been established between the change in the refractive index of the C70/xylene/tetrahydrofuran solution and the degree of self-organization of C70 molecules in the medium at various concentrations and storage periods of the solution. It is shown that the features of the optical absorption spectrum of C70/xylene/tetrahydrofuran at a fixed low concentration of fullerene are sensitive to its storage time. It was determined that the beginning time of the formation of C70 nanoclusters and their final size depend on the degree of concentration of fullerene and the time spent keeping the solution. The observed nature of the C70 fullerene solution in a binary mixture may help to elucidate its mechanism of self-organization in the future. [ABSTRACT FROM AUTHOR]

X‐ray direct detectors based on hybrid lead‐halide perovskite have seen a dramatic increase of interest in the last years. A rush for the achievement of high performing devices drives the scientific community. In this context, several photoconductor sensors employ functional layers to increase the gain effect, but the full comprehension of the mechanism is still lacking. Here, X‐ray nanoanalysis is used, performed by simultaneous acquisition of X‐ray Fluorescence and X‐ray Beam Induced Current maps, to investigate at the nanoscale level the role of [6,6]‐phenyl‐C61‐butyric acid methyl ester fullerene (PCBM) molecules when interacting with MAPbI3 polycrystalline thin films acting as photo‐conductors in X‐ray detectors. At the device‐scale level it shows that the addition of PCBM enhances the X‐ray sensitivity by four times. At the nanoscale level how the perovskite grain boundaries act as high photocurrent generation centers is demonstrated. The addition of the PCBM increases the photocurrent generation, as the macroscopic performance does, and the charge collection becomes uniform over the full crystallite volume. The results clarify the role of grain boundaries and charge selecting layers and establish the X‐ray nanoanalysis techniques as a powerful tool to investigate charge transport and collection in perovskite films. [ABSTRACT FROM AUTHOR]

Nanotechnology is an emerging field that is useful for various purposes. Numerous neurological disorders, such as Parkinson's disease (PD), Alzheimer's disease (AD), stroke, brain tumors, multiple sclerosis (MS), and epilepsy, are among the world's leading causes of death and disability today. Traditional treatments have not been effective in treating these disorders because they are impeded by intracellular and extracellular barriers present throughout the central nervous system (CNS). This is the main challenge that has to be conquered in order to deliver medications to the central nervous system. Nanotechnology has shown enormous potential in overcoming the hurdles associated with standard therapy techniques for these devastating neurological disorders, and it holds the prospect of revolutionary advances in their treatment. Quantum dots, polymeric nanoparticles, carbon nanotubes, gold nanoparticles, liposomes, micelles, fullerenes, and microparticles are only a few examples of the many nanoscale materials that have been engineered and put to use for everything from better diagnosis to the delivery of neuro-therapeutic agents and the evaluation of treatment efficacy. These nanomaterials can get past those obstacles, zero in on a specific cell or signaling pathway, respond to the body's own cues, transport genes, and promote nerve regeneration. Effective drug delivery systems, such as these frameworks, can pave the way for the creation of therapeutic solutions for neurodegenerative disorders. The effectiveness of nanomaterial-encapsulated pharmaceuticals in curing diseases has been found to be higher than that of the bulk materials used in conventional therapy. However, there are a number of primary concerns associated with the therapeutic application of nanotechnology. These concerns stem from the fact that nanomaterials are so incredibly small, which presents a number of issues, including health risks. The main purpose of this review article is to give a clear insight into nanoparticles, along with their types and various other applications, and to give a detailed description of important neurology-related ailments that should be treated and cured using nanoparticles. [ABSTRACT FROM AUTHOR]

One of the modern modifiers, which is not well studied as a sorbent and a modifier in synthetic resins, is shungite fullerenes. The main property of aqueous solutions of shungite fullerenes is a powerful antioxidant effect. Free radicals are short-lived, but chemically active substances that arise during oxidation; i.e. an unsaturated bond does not connect two atoms, but "hangs" in space, actively striving to join something. These are unstable, but extremely aggressive substances, the molecules of which last for a fraction of a second and end up oxidizing the surrounding molecules. Fullerenes are catalysts for recombination, mutual destruction of free radicals, however, they are not consumed, but act as free radicals that attack neighboring molecules and combine with each other; i.e., they recombine, forming a harmless product. [ABSTRACT FROM AUTHOR]

A perfect star packing in a given graph G can be defined as a spanning subgraph of G, wherein each component is isomorphic to the star graph K1;3. A perfect star packing of a fullerene graph G is of type P0 if all the centers of stars lie on hexagons of G. Many fullerene graphs arise from smaller fullerene graphs by applying some transformations. In this paper, we introduce two transformations for fullerene graphs that have the perfect star packing of type P0 and examine some characteristics of the graphs obtained from this transformation. [ABSTRACT FROM AUTHOR]

Carbon has been co-implanted to phosphorus at low temperature (−100 °C) in silicon. As compared to a room temperature carbon implant, phosphorus activation is increased due to the suppression of extended defects. The unusual carbon depleted region observed in both secondary ion mass spectroscopy and atom probe tomography annealed profiles has been explained and modeled using an interstitialcy diffusion barrier of 0.6 eV. Carbon clusters have been interpreted as being composed of several immobile dimers carbon/self-interstitial, in agreement with the stoichiometry of the SiC phase. From the model presented here, an adequate temperature window (>750 °C) has been found regarding self-interstitials trapping by carbon. [ABSTRACT FROM AUTHOR]

We report on first applications of the Multi-Layer Gaussian-based Multi-Configuration Time-Dependent Hartree (ML-GMCTDH) method [Römer et al., J. Chem. Phys. 138, 064106 (2013)] beyond its basic two-layer variant. The ML-GMCTDH scheme provides an embedding of a variationally evolving Gaussian wavepacket basis into a hierarchical tensor representation of the wavefunction. A first-principles parameterized model Hamiltonian for ultrafast non-adiabatic dynamics in an oligothiophene–fullerene charge transfer complex is employed, relying on a two-state linear vibronic coupling model that combines a distribution of tuning type modes with an intermolecular coordinate that also modulates the electronic coupling. Efficient ML-GMCTDH simulations are carried out for up to 300 vibrational modes using an implementation within the QUANTICS program. Excellent agreement with reference ML-MCTDH calculations is obtained. [ABSTRACT FROM AUTHOR]

An infrared absorption spectroscopy study of the endohedral water molecule in a solid mixture of H2O@C60 and C60 was carried out at liquid helium temperature. From the evolution of the spectra during the ortho–para conversion process, the spectral lines were identified as para-H2O and ortho-H2O transitions. Eight vibrational transitions with rotational side peaks were observed in the mid-infrared: ω1, ω2, ω3, 2ω1, 2ω2, ω1 + ω3, ω2 + ω3, and 2ω2 + ω3. The vibrational frequencies ω2 and 2ω2 are lower by 1.6% and the rest by 2.4%, as compared to those of free H2O. A model consisting of a rovibrational Hamiltonian with the dipole and quadrupole moments of H2O interacting with the crystal field was used to fit the infrared absorption spectra. The electric quadrupole interaction with the crystal field lifts the degeneracy of the rotational levels. The finite amplitudes of the pure v1 and v2 vibrational transitions are consistent with the interaction of the water molecule dipole moment with a lattice-induced electric field. The permanent dipole moment of encapsulated H2O is found to be 0.50 ± 0.05 D as determined from the far-infrared rotational line intensities. The translational mode of the quantized center-of-mass motion of H2O in the molecular cage of C60 was observed at 110 cm−1 (13.6 meV). [ABSTRACT FROM AUTHOR]

An implementation of a complex solver for the solution of the linear equations required to compute the complex response functions of damped response theory is presented for the resolution-of-identity (RI) coupled cluster singles and approximate doubles (CC2) method. The implementation uses a partitioned formulation that avoids the storage of double excitation amplitudes to make it applicable to large molecules. The solver is the keystone element for the development of the damped coupled cluster response formalism for linear and nonlinear effects in resonant frequency regions at the RI-CC2 level of theory. Illustrative results are reported for the one-photon absorption cross section of C60, the electronic circular dichroism of n-helicenes (n = 5, 6, 7), and the C6 dispersion coefficients of a set of selected organic molecules and fullerenes. [ABSTRACT FROM AUTHOR]

Using first-principles density functional theory calculations, we made an accurate structural characterization of the C60 superstructures self-assembled on the Tl-adsorbed Si(111) and Ge(111) surfaces, which finds a good agreement with the recent scanning tunneling microscopy observations. Our band structure calculations revealed the semi-metallic character of the C60/Tl/Si(111) system, while the C60/Tl/Ge(111) system was found to show up the pronounced metallic character due to the cascade of the flat bands lying in the vicinity of the Fermi level. The latter is a fingerprint for strong correlation effects in the C60/Tl/Ge(111) system, which makes it a promising object for studying electrical transport phenomena and opens the prospects for its application in the molecular-based electronic devices. We elucidated the details of the molecule–substrate and intermolecular interactions and discussed the character of a charge transfer in both systems. [ABSTRACT FROM AUTHOR]

While the anomalous non-additive size-dependencies of static dipole polarizabilities and van der Waals C6 dispersion coefficients of carbon fullerenes are well established, the widespread reported scalings for the latter (ranging from N2.2 to N2.8) call for a comprehensive first-principles investigation. With a highly efficient implementation of the linear complex polarization propagator, we have performed Hartree–Fock and Kohn–Sham density functional theory calculations of the frequency-dependent polarizabilities for fullerenes consisting of up to 540 carbon atoms. Our results for the static polarizabilities and C6 coefficients show scalings of N1.2 and N2.2, respectively, thereby deviating significantly from the previously reported values obtained with the use of semi-classical/empirical methods. Arguably, our reported values are the most accurate to date as they represent the first ab initio or first-principles treatment of fullerenes up to a convincing system size. [ABSTRACT FROM AUTHOR]

A new family of hypophosphite-based ABX3 hybrid perovskite has caused a widespread range of attentions due to their structural diversity, phase transition, and magnetic and negative thermal expansion. As a continuation of searching for novel hybrid perovskites, this work reports a new hypophosphite-based hybrid perovskite, [Trz][Mg(H2POO)3] (TrzMgP, Trz+ = 1,2,4-triazole), which belongs to the centrosymmetric space group P21/c with ordered organic cations located in the perovskite cage windows. It is notable that the broad bandgap of TrzMgP is 5.82 eV, and the calculated band structure and density of states disclose that the Trz+ cations donate to the large indirect bandgaps with 4.36 eV. In addition, the full elastic constants of TrzMgP were calculated by density functional theory which enables the systematic mapping of their Young's moduli, shear moduli, and Poisson's ratios. Notably, TrzMgP exhibits low anisotropy and comparable rigidity with the formate perovskite. [ABSTRACT FROM AUTHOR]

We present a two-level iterative solver for linear response time-dependent density functional theory by combining two forms of the Casida equation in the Kohn–Sham orbital representation and in Hutter's formulation. This two-level iterative solver has been implemented with the plane wave pseudopotential method for excited-state simulations of molecular and low-dimensional solid materials. Numerical studies with the Davidson algorithm demonstrate that this two-level iterative solver yields excited-state properties for molecules (benzene C6H6 and fullerene C60) and low-dimensional semiconductors [two-dimensional molybdenum disulfide MoS2 monolayer and rutile titanium dioxide TiO2(110) surface] with significantly reduced computational cost and storage requirement compared with standard iterative algorithms. We apply our approach to investigate the photoinduced charge separation of methanol molecules adsorption on the rutile TiO2(110) surface from the exciton perspective and validate that the photogenerated hole can be captured by methanol molecules. [ABSTRACT FROM AUTHOR]

Katarzyna Malarz,1,* Julia Korzuch,2,* Tainah Dorina Marforio,3 Katarzyna Balin,1 Matteo Calvaresi,3 Anna Mrozek-Wilczkiewicz,1 Robert Musiol,2 Maciej Serda2 1A. Chełkowski Institute of Physics, University of Silesia in Katowice, Chorzów, Poland; 2Institute of Chemistry, University of Silesia in Katowice, Katowice, Poland; 3Department of Chemistry “Giacomo Ciamician”, University of Bologna, Bologna, Italy*These authors contributed equally to this workCorrespondence: Maciej Serda; Katarzyna Malarz, Email maciej.serda@us.edu.pl; katarzyna.malarz@us.edu.plIntroduction: Thanks to recent advances in synthetic methodology, water-soluble fullerene nanomaterials that interfere with biomolecules, especially DNA/RNA and selected proteins, have been found with tremendous potential for applications in nanomedicine. Herein, we describe the synthesis and evaluation of a water-soluble glycine-derived [60]fullerene hexakisadduct (HDGF) with Th symmetry, which is a first-in-class BTK protein inhibitor.Methods: We synthesized and characterized glycine derived [60]fullerene using NMR, ESI-MS, and ATR-FT-IR. DLS and zeta potential were measured and high-resolution transmission electron microscopy (HRTEM) observations were performed. The chemical composition of the water-soluble fullerene nanomaterial was examined by X-ray photoelectron spectrometry. To observe aggregate formation, the cryo-TEM analysis was carried out. The docking studies and molecular dynamic simulations were performed to determine interactions between HDGF and BTK. The in vitro cytotoxicity was evaluated on RAJI and K562 blood cancer cell lines. Subsequently, we examined the induction of cell death by autophagy and apoptosis by determining the expression levels of crucial genes and caspases. We investigated the direct association of HDGF on inhibition of the BTK signalling pathway by examining changes in the calcium levels in RAJI cells after treatment. The inhibitory potential of HDGF against non-receptor tyrosine kinases was evaluated. Finally, we assessed the effects of HDGF and ibrutinib on the expression of the BTK protein and downstream signal transduction in RAJI cells following anti-IgM stimulation.Results: Computational studies revealed that the inhibitory activity of the obtained [60]fullerene derivative is multifaceted: it hampers the BTK active site, interacting directly with the catalytic residues, rendering it inaccessible to phosphorylation, and binds to residues that form the ATP binding pocket. The anticancer activity of produced carbon nanomaterial revealed that it inhibited the BTK protein and its downstream pathways, including PLC and Akt proteins, at the cellular level. The mechanistic studies suggested the formation of autophagosomes (increased gene expression of LC3 and p62) and two caspases (caspase-3 and − 9) were responsible for the activation and progression of apoptosis.Conclusion: These data illustrate the potential of fullerene-based BTK protein inhibitors as nanotherapeutics for blood cancer and provide helpful information to support the future development of fullerene nanomaterials as a novel class of enzyme inhibitors.Graphical Abstract: Keywords: fullerenes, BTK inhibitor, anticancer agent, autophagy, apoptosis

Fullerenes, particularly C60, exhibit unique properties that make them promising candidates for various applications, including drug delivery and nanomedicine. However, their interactions with biomolecules, especially proteins, remain not fully understood. This study implements both explicit and implicit C60 models into the UNRES coarse-grained force field, enabling the investigation of fullerene–protein interactions without the need for restraints to stabilize protein structures. The UNRES force field offers computational efficiency, allowing for longer timescale simulations while maintaining accuracy. Five model proteins were studied: FK506 binding protein, HIV-1 protease, intestinal fatty acid binding protein, PCB-binding protein, and hen egg-white lysozyme. Molecular dynamics simulations were performed with and without C60 to assess protein stability and investigate the impact of fullerene interactions. Analysis of contact probabilities reveals distinct interaction patterns for each protein. FK506 binding protein (1FKF) shows specific binding sites, while intestinal fatty acid binding protein (1ICN) and uteroglobin (1UTR) exhibit more generalized interactions. The explicit C60 model shows good agreement with all-atom simulations in predicting protein flexibility, the position of C60 in the binding pocket, and the estimation of effective binding energies. The integration of explicit and implicit C60 models into the UNRES force field, coupled with recent advances in coarse-grained modeling and multiscale approaches, provides a powerful framework for investigating protein–nanoparticle interactions at biologically relevant scales without the need to use restraints stabilizing the protein, thus allowing for large conformational changes to occur. These computational tools, in synergy with experimental techniques, can aid in understanding the mechanisms and consequences of nanoparticle–biomolecule interactions, guiding the design of nanomaterials for biomedical applications.