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The chemistry of hoop-shaped π-conjugated molecules has increased dramatically in recent years. We present here a computational modeling of photoinduced electron transfer processes in a series of host–guest complexes of Twin1, Twin2, and Twin3 double nanohoops with C60 fullerene. According to our findings, charge transfer from cycloparaphenylene (CPP) fragments to C60 is energetically favorable and occurs on a sub-nanosecond time scale. The slow decay of the generated charge-separated state suggests that the complexes may be of interest for organic photovoltaics. [ABSTRACT FROM AUTHOR]

Based on small angle neutron-scattering data from a nanocomposite composed of fullerene C60 (16.5 wt %) in an isotactic polypropylene matrix, we receive information on the clusterization of nanoparticles and define their geometric parameters and dimensionality. This study proposes an interpretation of the aggregation of particles with surface fractal properties in the size range up to 80 nm, as observed in a small-angle-neutron-scattering experiment. Based on well-known theories about the defect structure of the fullerene C60 molecule in non-Euclidean metrics, specifically disclinations and monopoles in the two-dimensional spherical space of Gödel type, we formulate a lattice version of the monopole gas model. Within this framework, we use the Monte Carlo method on a lattice with the Abelian projection to estimate the energies of monopole currents at various monopole concentrations. The proposed model enables the calculation of the fractal properties of C60 nanoparticles in a polymer composite, as well as the interpretation of the evolution of disclinations. [ABSTRACT FROM AUTHOR]

Superlubricity is an ideal lubrication state where friction nearly vanishes between contact interfaces. It has become one of the most important research topics and approaches owing to its significance in reducing energy consumption and preventing device failures. As an efficient and universal lubricating principle capable of achieving superlubricity, rolling lubrication has attracted widespread attention in recent years. In this review, the theoretical concept of rolling lubrication and the experimental research progress of spherical/scroll structures are summarized. The review focuses on the possibility of achieving rolling lubrication using spherical/scroll structures (such as spherical fullerenes, carbon nanotubes, and formed and constructed spherical/scroll structures). The challenges in achieving rolling lubrication are summarized, and the possibility of molecular rolling lubrication, as well as its potential applications in superlubrication, are discussed. [ABSTRACT FROM AUTHOR]

This theoretical study explores the novel engineering of group 6 transition metals (Cr, Mo, W) functionalized Pt-encapsulated fullerenes (Pt@C59TM) as dual sensors for H2CO and H2S gases. Using appropriate density functional theory (DFT) calculations at the PBE0/GenECP/Def2svp/LanL2DZ method, the research investigates the adsorption characteristics and sensing capabilities of Pt@C59TM complexes. Various analyses, including adsorption energy, molecular dynamics, electronic structure, and thermodynamics among others, are employed to assess the interactions between the sensor surfaces and target gases. The study reveals unique reactivity patterns, with Pt@C59W identified as the most responsive (reactive) surface with an Nmax value of 7.056 eV. Additionally, insights into the stabilization mechanisms revealed that stabilization further increased after the adsorption of the gases. Due to the nucleophilic nature of the gases, the Pt@C59W surface showcased the highest adsorption energy for both gases (-590.849 kcal/mol for H2S and -525.629 kcal/mol for H2CO). The negative values of the entropy change (ΔS) for all the systems further ascertain the values of the adsorption energy, indicating that the interaction between the adsorbent and the adsorbate is chemisorption. The sensing dynamics of the systems denoted a work function value increasing for all complexes with a moderate recovery time, necessitating an excellent H2S and H2CO gas sensor materials. Two materials, H2S-Pt@C59W and H2CO-Pt@C59W, showed significantly higher levels of FET (Fraction Electron Transfer) compared to others. These values, 0.000377 and 0.003101, respectively, suggest that these materials strongly bind and are very stable during the adsorption process. The non-covalent interactions contribute to a comprehensive understanding of the engineered sensor materials. This theoretical exploration provides a foundation for the design and development of highly efficient dual sensors for H2CO and H2S gases, with potential applications in environmental monitoring and industrial safety. [ABSTRACT FROM AUTHOR]

In this study, semi-infinite two-section nanotubes of different radii are used as nanocontainers to encapsulate spherical fullerenes. In particular, the encapsulation behaviours of C60 and B36N36 fullerenes inside carbon nanotubes (CNTs) and boron nitride nanotubes (BNNTs) are investigated. In order to determine the van der Waals (vdW) interactions between fullerenes and two-section nanotubes, the continuum approximation along with the classical 6-12 Lennard–Jones (LJ) potential function is employed. The proposed continuum model provides explicit analytical expressions for the evaluations of total potential energy and interaction force. Moreover, the suction energy, a measure of the total increase in the kinetic energy experienced by the core, is derived as a function of geometrical parameters and materials of fullerene and nanotube. For C60-CNT, C60-BNNT, B36N36-CNT and B36N36-BNNT mechanisms, the distributions of vdW interactions as well as the nature of suction energy are studied in detail. It is demonstrated that the weakest and strongest interactions are related to C60-CNT and B36N36-BNNT mechanisms. In addition, the interaction of B36N36-CNT mechanism is found to be stronger than that of C60-BNNT one. It is further found that the length of the first section of the nanotube has a negligible effect on the vdW interactions and suction energy. The results of this study also suggest that for a given type of fullerene, the suction radius of CNTs is smaller than that of BNNTs. By contrast, the optimal radius that gives rise to maximum suction energy is unique for all considered mechanisms. The present theoretical study presents deep insights into the basic concepts of encapsulation behaviour and it could be useful to guide the design of novel nanodevices where the nanocapsule may be utilized as a drug container. [ABSTRACT FROM AUTHOR]

From accelerated C60 ions at temperatures of 200 and 300°C hard wear-resistant carbon coatings were deposited. It has been established that the mechanical properties of the coatings are determined by the substrate temperature (Ts) and the energy composition of the beam. The hardness of coatings deposited from ions with an energy of 7 keV exceeds 50 GPa and is practically independent of Ts. The presence of and with an energy of ~14 and 21 keV, respectively, in the beam leads to a result that is not typical for carbon coatings—the hardness increases by more than 1.3 times with an increase in Ts from 200 to 300°C (from 31.6 to 41.6 GPa). In this case, according to Raman spectroscopy data, the size of graphite nanocrystals in the coating increases with temperature up to almost 2 nm. Coatings obtained under conditions of irradiation with and ions are characterized by minimal wear (1.5 × 10–8 mm3/(N m), Ts = 200°C) and minimal friction coefficient (μ = 0.05 for Ts = 300°C). We attribute the unusual dependence of hardness on Ts and the improvement in the tribological properties of coatings to the formation of a composite structure based on a diamond-like matrix and graphite nanocrystals in this Ts range. [ABSTRACT FROM AUTHOR]

A complete analysis of the existing methods of synthesis of polyhydroxylated fullerenes using direct chemical interaction, as well as alternative methods of creation has been carried out in order to identify the optimal methods of obtaining, for their implementation in various technological and biomedical fields. The scientific literature on this field of research is summarized and classified, and a comparative assessment of the efficiency and feasibility of practical implementation of the developed synthesis methods is given on the basis of a comprehensive review of literature and patent documents. [ABSTRACT FROM AUTHOR]

Molecular dynamic simulation was used to study the processes of molecular 2 to 14 keV C60 ion impact on the (100) Si surface at 0 to 1000 K. Tersoff-ZBL and Airebo interaction potentials were used, and electronic energy loss were taken into account as quasifriction force for fast particles. It is shown that, when single impact events are simulated, the target temperature does not affect the development of the displacement cascade but affects its thermalization and the formation of the crater on the surface. As the energy increases, the carbon penetration depth, the size of the formed crater, and the size of the rim increase. The sputtering coefficient of silicon atoms in this case increases linearly with energy, while for carbon atoms it reaches a steady-state value at 10 keV. A higher number of atomized carbon atoms in single impact events is found using the Tersoff potential compared to the Airebo potential. In the event of cumulative events, the formation of an etch pit is observed at the initial stage followed by carbon film growth. In the case of cumulative ion accumulation, the use of the Airebo potential yields a higher sputtering coefficient than the use of the Tersoff potential. The formation of carbide bonds in the crystal and the increase in their concentration with ion fluence slightly reduce the number of sputtered particles. Therefore, for the correct comparison of simulation results with experiment it is not enough to use the results of single impact event analysis. It is necessary to perform cumulative fluence accumulation simulation. [ABSTRACT FROM AUTHOR]

A complete analysis of the existing methods of synthesis of polyhydroxylated fullerenes using direct chemical interaction, as well as alternative methods of creation has been carried out in order to identify the optimal methods of obtaining, for their implementation in various technological and biomedical fields. The scientific literature on this field of research is summarized and classified, and a comparative assessment of the efficiency and feasibility of practical implementation of the developed synthesis methods is given on the basis of a comprehensive review of literature and patent documents. [ABSTRACT FROM AUTHOR]

Electrochemical production of hydrogen peroxide (H2O2) via the two-electron (2e−) pathway of oxygen reduction reaction (ORR) supplies an auspicious alternative to the current industrial anthraquinone process. Nonetheless, it still lacks efficient electrocatalysts to achieve high ORR activity together with 2e− selectivity simultaneously. Herein, a boron-doped defective nanocarbon (B-DC) electrocatalyst is synthesized by using fullerene frameworks as the precursor and boric oxide as the boron source. The obtained B-DC materials have a hierarchical porous structure, befitting boron dopants, and abundant topological pentagon defects, exhibiting a high ORR onset potential of 0.78 V and a dominated 2e− selectivity (over 95%). Remarkably, when B-DC electrocatalyst is employed in a real device, it achieves a high H2O2 yield rate (247 mg·L−1·h−1), quantitative Faraday efficiency (~ 100%), and ultrafast organic pollutant degradation rate. The theoretical calculation reveals that the synergistic effect of topological pentagon defects and the incorporation of boron dopants promote the activation of the O2 molecule and facilitates the desorption of oxygen intermediate. This finding will be very helpful for the comprehension of the synergistic effect of topological defects and heteroatom dopants for boosting the electrocatalytic performance of nanocarbon toward H2O2 production. [ABSTRACT FROM AUTHOR]

The effect of γ-irradiation on the acute toxicity of commercial lightly crosslinked polyacrylic acid of the trademark Carbomer 141G and a gel based on it has been studied by intraperitoneal, cutaneous, and oral administration to experimental Balb/c and C57BL/6 mice. Preliminary γ-irradiation of the carbomer decreased the toxicity of its aqueous dispersion upon intraperitoneal administration. At the same time, the dynamics of body weight of experimental animals showed a significant decrease (p = 0.05) in average body weight 2–3 days after the introduction of aqueous dispersions of both nonirradiated and irradiated carbomer with a tendency to restore body weight by 14 days; dispersions with a high carbomer content led to death. Unlike the oral administration of gels, when a decrease in the weight of experimental animals was observed, an increase in the weight of the experimental animals was observed from the very first days of the experiment in the case of cutaneous administration of gels, and their death did not occur. The addition of carbon nanotubes (CNTs) (0.07 wt %) and fullerene C60 (0.10 wt %) to the gels led to a decrease in the average weight gain of animals upon both oral and cutaneous administration of the gels without causing a toxic effect on the body. Studies of the acute toxicity of the original carbomer and its γ-irradiated analogue up to 1000 kGy allowed them to be classified as hazard class 3 for the intraperitoneal route of administration in accordance with GOST [State Standard] 12.1.007–76. The results of this study indicate that polymer gels based on lightly crosslinked polyacrylic acid (in irradiated and nonirradiated forms) can be used as carriers of active drug components for targeted delivery in the treatment of socially significant diseases. [ABSTRACT FROM AUTHOR]

Nano-clusters are surface-active materials that have sparked a lot of attention among scientists in chemical research. It has found application in medicine, pharmacy, engineering and technology and environmental clean-up. In this study, density functional theory (DFT) was employed to evaluate the potentials of metal-doped (C59Cu, C59Mn, and C59Ni) fullerenes as effective alternative probes for sensing and adsorption of chlorinated organic gases (2,4 Dichloropropionic acid DP, Dichlorodiphenyltrichloroethane (DDT), and β-hexachlorocyclohexane (BH) at the M062x/def2svp level of theory. Our calculations reveal that the doped Cu fullerene surface C59Cu adsorbed DP and DDT excellently well with high negative values for adsorption energies of − 31.96 eV and − 75.56 eV, respectively, whereas C59Mn adsorbed BP with − 68.46 eV energy. The performance of gas adsorption on the surfaces follows the order; C59Cu > C59Mn > C59Ni. The observed changes in HOMO and LUMO energy of the surfaces on complexation with gas molecules are an indication of the sensitivity of surfaces. Strong intermolecular interaction resulting from the natural bond orbital analysis supports surface stability and suitability as adsorbents. The quantum theory of atom in molecules (QTAIM) and non-covalent interaction analysis (NCI) revealed that DP, DDT, and BH adsorption on doped fullerene systems is associated with the closed shell interaction and supports the potential of doped surfaces as effective adsorbents for chlorinated organic compounds. [ABSTRACT FROM AUTHOR]

Highlights: This review covers the extent of the integration of hierarchy in porous organic molecular materials (POMMs) for the first time. Three main hierarchies are identified in POMMs: composition, architecture, and porosity. The synthesis and applications of hierarchical POMMs, while highlighting the advantages of having hierarchy, are discussed. Porous organic molecular materials (POMMs) are an emergent class of molecular-based materials characterized by the formation of extended porous frameworks, mainly held by non-covalent interactions. POMMs represent a variety of chemical families, such as hydrogen-bonded organic frameworks, porous organic salts, porous organic cages, C − H⋅⋅⋅π microporous crystals, supramolecular organic frameworks, π-organic frameworks, halogen-bonded organic framework, and intrinsically porous molecular materials. In some porous materials such as zeolites and metal organic frameworks, the integration of multiscale has been adopted to build materials with multifunctionality and optimized properties. Therefore, considering the significant role of hierarchy in porous materials and the growing importance of POMMs in the realm of synthetic porous materials, we consider it appropriate to dedicate for the first time a critical review covering both topics. Herein, we will provide a summary of literature examples showcasing hierarchical POMMs, with a focus on their main synthetic approaches, applications, and the advantages brought forth by introducing hierarchy. [ABSTRACT FROM AUTHOR]

A series of aziridino[60]fullerenes was synthesized by the reaction of octabromo[60]fullerene with various anilines. Their ability to absorb free radicals and acid gases was studied, and their potential applications as stabilizers in nitrocellulose-containing propellants were discussed. The results of differential thermal analysis showed that aziridino[60]fullerene can increase the exothermic peak temperatures of nitrocellulose by 0.55–2.37 °C. The methyl violet test found that aziridino[60]fullerenes can extend the complete decomposition period by 31–71 min. The results of vacuum stability test and thermogravimetric test indicated that aziridino[60]fullerene can delay the decomposition of nitrocellulose. Furthermore, their stabilization mechanism was studied by electron spin resonance spectroscopy, and the free-radical scavenging rate of 3c reached 86.09%. The findings demonstrate that aziridino[60]fullerenes could effectively eliminate the nitrogen oxides released by nitrocellulose autocatalysis and might be used as a new stabilizer for nitrocellulose-containing propellants. [ABSTRACT FROM AUTHOR]

The analysis of the ultraviolet induced transformation of the thermal decomposition spectra of the monomer of the submicrometer layers of polymethylmethacrylate and its composite with fullerene C60 for different fullerene concentrations and irradiation doses has been carried out. Formation of the new decomposition stages in the spectra has been interpreted by the binding between C60 and side ester groups of polymethylmethacrylate. [ABSTRACT FROM AUTHOR]

The composites based on a semiconducting polymer and a modified fullerene were deposited as active layers of organic photovoltaic cells (OPCs). Fluorinated carbon nanotubes were added into the composite according to the procedure described previously [Kobeleva, E.S. et al., Fuller. Nanotub. 31, 464 (2023)]. The admixture inhibited photodegradation processes within OPC samples. This phenomenon is due to several reasons, in particular, the fixation of the optimal nanostructure of the bulk polymer : fullerene heterojunction and inhibition of the processes of morphological degradation of the active layer. [ABSTRACT FROM AUTHOR]

The paper studies methane heating based on the magnetocaloric effect of fullerene C60. The theoretical description is based on the dynamics of a free classical particle. The mathematical model is proposed for the dynamics of the system consisting of fullerene C60 and methane molecules. The interaction between the system elements is described by the Lennard–Jones potential. The average temperature of the system is determined herein. Time dependences are suggested for the system temperatures. The fourth-order Runge-Kutta scheme is used to solve equations of motion. [ABSTRACT FROM AUTHOR]

Fullerene C60 reacted with trifluoromethanesulfonamide, N,N-dichlorotrifluoromethanesulfon-amide, or N-(trifluoromethanesulfonyl)imino-λ3-iodane in the presence of N-iodosuccinimide to give N-(trifluoro-methane-sulfonyl) aza[60]fulleroid as the only product. [ABSTRACT FROM AUTHOR]

Recently, due to the superior stability and lower risk of toxicity, the development of Pb-free halide double perovskite materials has revived excellent interest. In this work, Pb-free perovskite solar cells (PSCs) with ITO/ETL/Cs2AgBiBr6/Cu2O/Au multilayer structures with Cs2AgBiBr6 double perovskite as the solar light absorber layer, some electron transport layers (ETLs) and Cu2O as a hole transport layer have been introduced. Then, the effects of various thicknesses of the absorber layer and also ETL materials, like ZnO, C60, CdS, SnO2, phenyl-C61-butyric acid methyl ester (PCBM), and TiO2, on the device performance (including photoelectronic conversion efficiency (PCE), fill factor (FF%), short circuit current density (Jsc), and open-circuit voltage (VOC)) were examined with the help of a solar cell simulator (SCAPS-1D). It is noteworthy that, in the case of all ETL materials, the optimal thickness of the absorber layer was determined to be 400 nm. Then, the maximum PCE values of 20.08%, 17.63%, 14.07%, 12.11%, 14.94%, and 18.83% were obtained for the solar cells containing ZnO, C60, CdS, SnO2, PCBM, and TiO2 as the ETL, respectively. These results show that designing/developing Pb-free halide double perovskite devices having comparable PCEs with the Pb-based PSCs is feasible, provided that proper/compatible materials will be used in the multilayer structure of the next generations of solar cells. [ABSTRACT FROM AUTHOR]

Here, the possible mechanisms for CO2 reduction reaction to produce the CO, CH4, HCOOH, HCHO and CH3OH species on surfaces of carbon and silicon Fullerenes (C50 and Si50) as catalysts are studied by theoretical and computational models. The calculated overpotential of CO2 reduction reaction on Ni-C50 and Ni-Si50 Fullerenes are lower than corresponding values on various metal catalysts, significantly. Results shown that rate limiting step for CH4 production on Ni-C50 and Ni-Si50 Fullerenes is the Fullerene-*CO → Fullerene-*CHO. Results indicated that the Ni-Si50 Fullerene has more negative ΔGreaction values than Ni-C50 Fullerenes to CH4 production, significantly. The calculated overpotential for CH4 and CH3OH production are lower than HCOOH and HCHO creation on Ni-C50 and Ni-Si50 Fullerenes. The Ni-C50 and Ni-Si50 Fullerenes can catalyze the processes of CO2 reduction reaction through possible mechanisms by theoretical and computational models. [ABSTRACT FROM AUTHOR]

Using the example of C59Fe, the paper describes a scheme for calculating the motion of a magneto-susceptible molecular object in an alternating magnetic field. Two modes of angular displacements of the molecular structure under consideration are determined by calculation. The possibility of forming the spin of the molecule is shown. [ABSTRACT FROM AUTHOR]

Quantum chemical methods have been used to find the energies of highest occupied (HOMO) and lowest unoccupied molecular orbitals (LUMO). The band gap and electron affinity were measured for a series of compounds proposed for use as acceptor elements in organic solar cells. [ABSTRACT FROM AUTHOR]

Polarization of tumor associated macrophages (TAMs) has been a promising therapeutic paradigm for tumor. However, how to achieve precise regulation of TAMs and high efficiency of tumor immunotherapy is still a huge challenge. Here, we report dicarboxy fullerene modified with mannose (DCFM) as an immunomodulator to selectively polarize TAMs and prominently boost anti-tumor immunity. The dicarboxy fullerene molecule was synthesized through the Prato reaction and further covalently bonded with mannose, obtaining the DCFM with well-defined structure. Due to the exist of mannose in DCFM, it could accurately recognize mannose receptor in TAMs. Our cellular experiment results showed that mannose modification could notably promote the uptake of DCFM by the immunosuppressive M2-type macrophages that effectively reprogrammed M2-type macrophages into anti-tumor M1-type macrophages, leading to enhance the phagocytosis of tumor cells by macrophages and inhibiting tumor cells migration. Subsequently, we observed that DCFM could significantly distribute into tumor tissues by in vivo fluorescence imaging. Importantly, DCFM exhibited a superior anti-tumor efficiency in the subcutaneous colorectal tumor model. In addition, it showed that DCFM precisely polarized TAMs into M1-type macrophages and actively increased the infiltration of cytotoxic T lymphocytes (CTLs), inducing profound tumor growth inhibition. [ABSTRACT FROM AUTHOR]

In this work, the [2 + 2] cycloaddition of fullerenes with the carcinogen BaPe was examined using the DFT method, with the aim of inhibiting the carcinogenic process of the latter. The increase in the electrophilic character of the reagents by the functionalization with electron-withdrawing groups was shown. By the functionalization of C60, an increase in the dipole moment and consequently in the solubility of these reagents was shown. Also, a significant improvement in this solubility for these reagents by the [2 + 2] cycloaddition with BaPe increasing the dipole moment was noted. The most favored electrophilic-nucleophilic interaction between C2 and C3 has been rationalized. In the gaseous phase, very asynchronous concerted mechanisms by functionalization were demonstrated for this type of fullerene cycloaddition. In addition, an insufficiency of the calculations for the prediction of the inhibition of the mutagenic process by forming the C60CONH2–2.5BaPe complex (the major product) was noted and therefore the inclusion of the effects of biological solvent (water) was mandatory. In the presence of water, a significant decrease in the activation barriers and reaction energies compared to those of the gaseous phase was shown, therefore, a kinetic and thermodynamic preference of the C60CONH2–2.5BaPe complex from this cycloaddition, is deduced. [ABSTRACT FROM AUTHOR]

Heat engines based on the rotation of fullerenes C60 and C80 are considered. A theoretical description based on models of classical particle dynamics is used. Chiral effects of fullerenes C60 and C80 have been studied. The work of the heat engine during one operating cycle of the heat engine is found. Molecules of the monatomic gas helium are used as the environment molecules. [ABSTRACT FROM AUTHOR]

Water-soluble forms of fullerene C60 possess unique physicochemical and biological properties, making them promising candidates for the development of various drugs in the fields of medicine and veterinary science. Of particular interest are studies on the synthesis and characterization of C60 fullerene derivatives with biogenic additives such as amino acids and peptides. This review focuses on different approaches to the synthesis of amino acid derivatives of fullerene C60 and their promising biomedical applications. [ABSTRACT FROM AUTHOR]

The important photophysical process that determines the efficiency of photosensitizers is saturation of the triplet state through the intersystem crossing during light absorption. We studied the C60 fullerene complexes with the amino acids (glycine, lysine, methionine, and threonine) as promising photosensitizers. The calculations for all these complexes demonstrate high values of the transition rate constants to the triplet states and a high probability of generating reactive oxygen species upon excitation in visible light. The carboxyl groups of amino acids, which are not involved in electronic excitation, can be used to conjugate photoactive complexes with a tumor-targeting drug delivery system, such as specific DNA aptamers. [ABSTRACT FROM AUTHOR]

A mathematical model of the dynamics of a magneto-susceptible fullerene is presented. Using this model, a high-precision algorithm for calculating the rotations of a molecular solid is constructed. The effect of a short magnetic field pulse on the state of a fullerene modification, containing an iron atom, is studied. It is shown that a single pulse and a sequence of pulses give rise to the energy containment on the rotational degrees of freedom of the fullerene molecule. [ABSTRACT FROM AUTHOR]

Indoor organic photovoltaic provides a promising energy for the off-grid self-power supply technology of the Internet of Things industry. In this work, the indoor organic photovoltaic devices were prepared with wide bandgap polymer PM6 as donor and fullerene derivatives PC71BM as acceptor. The photovoltaic performances, the carrier recombination characteristics, and the molecular packing of the PM6:PC71BM device were studied in detail as compared with the photovoltaic device with non-fullerene acceptor Y6. The matched spectral response range with indoor lighting source and rational energy level alignment of PC71BM suppresses carrier recombination under slim light illumination, improving the open-circuit voltage and fill factor of the prepared fullerene device, and an enhanced power conversion efficiency (PCE) of 18.7% is achieved under white LED illumination with intensity of 1000 Lux, while the PCE of the photovoltaic device with Y6 acceptor is only 14.7%. The superior photovoltaic performance of PM6:PC71BM organic photovoltaic device indicates that fullerene acceptors are effective materials choice for preparing high-performance organic photovoltaic devices under slim light illumination, and fullerene derivatives would play an important role in the preparation of high-efficiency indoor photovoltaic devices for Internet of Things utilization. [ABSTRACT FROM AUTHOR]

The first results of the hydrogenation of S6-symmetric trifluoromethylfullerene C60(CF3)12 in two types of reactions were reported: (1) high-temperature radical hydrogenation with 9,10-dihydroanthracene and (2) nucleophilic hydrogenation with sodium tetraborohydride under mild conditions. The high-temperature radical hydrogenation of S6-C60(CF3)12 is accompanied by partial elimination of CF3 groups and leads to the formation of a complex mixture of products of a composition C60(CF3)8–12H18–22. During the hydrogenation of NaBH4 under mild conditions, selective formation of the hydride C60(CF3)12H12 was recorded by mass spectroscopy. A kinetic analysis of the sequential nucleophilic hydrogenation of S6-C60(CF3)12 was performed, using quantum-chemical modeling at the level of density functional theory, under the assumption of linear correlation between the activation energy and the enthalpy of elementary steps of the same type. The isomeric composition was predicted for the series of anionic intermediates C60(CF3)12H and their protonation products C60(CF3)12H2n, where n = 1–6. The hydrogenation of S6-C60(CF3)12 should lead to the formation of the thermodynamically and kinetically most stable product ortho-S6-C60(CF3)12H12, in which all hydrogen atoms are located in neighboring positions near the CF3 groups, forming together with them a near-equatorial belt of 24 addends while retaining the triphenylene fragments at two opposite poles. The average bond dissociation energy BDE(C–H) in ortho-S6-C60(CF3)12H12 is 298 kJ mol–1, which is approximately 20 kJ mol–1 higher than the BDE(C–H) of known fullerene hydrides C60H18 and C60H36 (PBE0/def2-SVP). [ABSTRACT FROM AUTHOR]

The molecular dynamics of the interaction of a carbon nanotorus with a C60 fullerene have been calculated. The trajectories of the centers of mass of individual molecules have been calculated together with the frequencies of their rotations and accordingly, the trajectories of each atom. The temperature of the system has also been studied. An unstable rotation mode of the C60–nanotorus system was found and analyzed in the Louis Poinsot plane. The locus of points in the nanotorus is found with the highest probability of finding the fullerene center of mass due to the potential well of the carbon nanotorus. [ABSTRACT FROM AUTHOR]

FeNi3 nanoparticles were synthesized using chemical reduction, with FeCl2.4H2O and NiCl2.6H2O as starting materials, and N2H4.H2O as the reduction agent. FeNi3-C60 core shells were subsequently prepared through hydrothermal process on a mixture of C60 and FeNi3 nanoparticles. The mean crystallite sizes of both FeNi3 and FeNi3-C60, calculated from Scherrer's formula, were 17 and 29 nm, respectively with most of the relatively spherical formed FeNi3-C60 grains ranging in size from 200 to 350 nm. The vibrating sample magnetometry confirmed ferromagnetism in both produced nanoparticles, with saturation magnetizations (MS) and coercive force (HC), 110.1 emu g−1, 79.3 Oe and 95.2 emu g−1, 70.0 Oe for FeNi3 and FeNi3-C60, respectively. The lowest reflection losses (RL) were achieved − 47.9 dB at peak frequency (f m) 4.1 GHz with a matching thickness ( d m ) of 3.7 mm for FeNi3 and − 39.7 dB at peak frequency (f m) 2.2 GHz with a matching thickness ( d m ) of 6 mm for FeNi3-C60. Due to their small specimen thicknesses and wide effective absorption bandwidth (below − 10 dB) in the Ku (12.4–18.0 GHz) band, both samples are excellent for designing lightweight EM wave absorbers with broadband capabilities. Additionally, these nanoparticles, especially FeNi3-C60, can filter specific localized frequencies in the L (1.0–2.0 GHz) and S (2.0–4.0 GHz) bands. [ABSTRACT FROM AUTHOR]

The energy spectra and optical absorption spectra of isomers Nos. 1, 6, 16 and 46 of fullerene C90 are calculated. Due to the comparison of theoretical and experimental optical absorption spectra, three previously synthesized isomers of C90 fullerene have been identified. The calculations are carried out within the framework of the developed approach, taking into account the intra-node Coulomb interaction of π-electrons, which plays a crucial role in the formation of the electronic and optical properties of fullerenes. [ABSTRACT FROM AUTHOR]

COVID-19 is caused by severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2, has become a global pandemic resulting in significant morbidity and mortality. This study presents 12 new peptidomimetic fullerene-based derivatives in three groups that are investigated theoretically as SARS-CoV-2 Mpro inhibitors to increase the chance of treating COVID-19. Studied compounds are designed and optimized at B88-LYP/DZVP method. Molecular descriptors results show the stability and reactivity of the compounds with Mpro, especially in the 3rd group (Ser compounds). However, Lipinski's Rule of Five values indicates that the compounds are not suitable as oral drugs. Furthermore, molecular docking simulations are carried out to investigate the binding affinity and interaction modes of the top five compounds (compounds 1, 9, 11, 2, and 10) with the Mpro protein, which have the lowest binding energy. Molecular dynamics simulations are also performed to evaluate the stability of the protein–ligand complexes with compounds 1 and 9 and compare them with natural substrate interaction. The analysis of RMSD, H-bonds, Rg, and SASA indicates that both compounds 1 (Gly-α acid) and 9 (Ser-α acid) have good stability and strong binding affinity with the Mpro protein. However, compound 9 shows slightly better stability and binding affinity compared to compound 1. [ABSTRACT FROM AUTHOR]

The method of molecular-dynamic modeling was applied for creating models of polyether ketone and two of its nanocomposites with fillers in the form of copper nanoparticles and with fullerene. The results of comparative study of the deformation-strength properties of these materials by means of uniaxial tension at a constant strain rate are presented. It was obtained that, when filling polyether ketone with fullerene, the elasticity value of the composite decreases by approximately two times, and in the case of filling of the same matrix with copper nanoparticles, its value increases by approximately 30%. At the same time, the average energy of intermolecular bonds of the composite with copper nanoparticles is 2.65 times greater than that of the composite with fullerene. [ABSTRACT FROM AUTHOR]

COVID-19 is caused by severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2, has become a global pandemic resulting in significant morbidity and mortality. This study presents 12 new peptidomimetic fullerene-based derivatives in three groups that are investigated theoretically as SARS-CoV-2 Mpro inhibitors to increase the chance of treating COVID-19. Studied compounds are designed and optimized at B88-LYP/DZVP method. Molecular descriptors results show the stability and reactivity of the compounds with Mpro, especially in the 3rd group (Ser compounds). However, Lipinski's Rule of Five values indicates that the compounds are not suitable as oral drugs. Furthermore, molecular docking simulations are carried out to investigate the binding affinity and interaction modes of the top five compounds (compounds 1, 9, 11, 2, and 10) with the Mpro protein, which have the lowest binding energy. Molecular dynamics simulations are also performed to evaluate the stability of the protein–ligand complexes with compounds 1 and 9 and compare them with natural substrate interaction. The analysis of RMSD, H-bonds, Rg, and SASA indicates that both compounds 1 (Gly-α acid) and 9 (Ser-α acid) have good stability and strong binding affinity with the Mpro protein. However, compound 9 shows slightly better stability and binding affinity compared to compound 1. [ABSTRACT FROM AUTHOR]

COVID-19 is caused by severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2, has become a global pandemic resulting in significant morbidity and mortality. This study presents 12 new peptidomimetic fullerene-based derivatives in three groups that are investigated theoretically as SARS-CoV-2 Mpro inhibitors to increase the chance of treating COVID-19. Studied compounds are designed and optimized at B88-LYP/DZVP method. Molecular descriptors results show the stability and reactivity of the compounds with Mpro, especially in the 3rd group (Ser compounds). However, Lipinski's Rule of Five values indicates that the compounds are not suitable as oral drugs. Furthermore, molecular docking simulations are carried out to investigate the binding affinity and interaction modes of the top five compounds (compounds 1, 9, 11, 2, and 10) with the Mpro protein, which have the lowest binding energy. Molecular dynamics simulations are also performed to evaluate the stability of the protein–ligand complexes with compounds 1 and 9 and compare them with natural substrate interaction. The analysis of RMSD, H-bonds, Rg, and SASA indicates that both compounds 1 (Gly-α acid) and 9 (Ser-α acid) have good stability and strong binding affinity with the Mpro protein. However, compound 9 shows slightly better stability and binding affinity compared to compound 1. [ABSTRACT FROM AUTHOR]

COVID-19 is caused by severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2, has become a global pandemic resulting in significant morbidity and mortality. This study presents 12 new peptidomimetic fullerene-based derivatives in three groups that are investigated theoretically as SARS-CoV-2 Mpro inhibitors to increase the chance of treating COVID-19. Studied compounds are designed and optimized at B88-LYP/DZVP method. Molecular descriptors results show the stability and reactivity of the compounds with Mpro, especially in the 3rd group (Ser compounds). However, Lipinski's Rule of Five values indicates that the compounds are not suitable as oral drugs. Furthermore, molecular docking simulations are carried out to investigate the binding affinity and interaction modes of the top five compounds (compounds 1, 9, 11, 2, and 10) with the Mpro protein, which have the lowest binding energy. Molecular dynamics simulations are also performed to evaluate the stability of the protein–ligand complexes with compounds 1 and 9 and compare them with natural substrate interaction. The analysis of RMSD, H-bonds, Rg, and SASA indicates that both compounds 1 (Gly-α acid) and 9 (Ser-α acid) have good stability and strong binding affinity with the Mpro protein. However, compound 9 shows slightly better stability and binding affinity compared to compound 1. [ABSTRACT FROM AUTHOR]

The thermodynamics of fullerene C60 in a magnetic field is examined. A theoretical description based on the classical particle dynamics models is used. The angular velocity of the fullerene in the magnetic field is found. An analogue of a gas thermometer is used to determine the temperature, with helium as the filling gas for the thermometer. The magnetocaloric effect of the fullerene is investigated. [ABSTRACT FROM AUTHOR]

The thermodynamics of fullerene C60 in a magnetic field is examined. A theoretical description based on models of the classical particle dynamics is used. The angular velocity of the fullerene in the magnetic field is found. An analogue of a gas thermometer is used to determine the temperature, with helium as the filling medium for the thermometer. The magnetocaloric effect of the fullerene is investigated. [ABSTRACT FROM AUTHOR]

In this manuscript, a molecular dynamics simulation was used to study the interaction between fullerenes and graphdiyne-like chain. In all these systems, the number of fullerenes is more than six. The result displays that the final configuration changes with the number of fullerenes. At the final moment, all the linearly aligned fullerenes clump together to form nanoaggregates. The whole process goes through three steps: sliding, twisting, and reunion. Both the van der Waals potential well and the π–π stacking interaction between fullerenes and graphdiyne-like chain play a major role in the self-assemble process. When the number of enriched fullerenes is eighteen, they self-assemble to form a core–shell structure. When the number of fullerenes is sixteen, the graphdiyne-like chain forms a lateral "8" shape. In addition, different positions of fullerenes result in different final structures of composite materials. There are also slight differences in the simulation process. The simulation temperature also influences the final configuration. These research results give a potential theoretical basis for the manufacturing of high-quality carbon nanomaterials and other new nanostructures, which have enormous potential applications in optics, hydrogen storage, and supercapacitor or battery energy storage. [ABSTRACT FROM AUTHOR]

Carbon in many different forms especially, Graphene, Carbon nanotubes (CNTs), and Fullerene is emerging as an important material in the areas of the biomedical field for various applications. This review comprehensively describes the nano antibiotic effect of carbon-based nanocomposites: epicenter on graphene, carbon nanotubes, and fullerene Composites. It summarises the studies conducted to evaluate their antimicrobial applications as they can disrupt the cell membrane of bacteria resulting in cell death. The initial section gives a glimpse of both "Gram"—positive and negative bacteria, which have been affected by Graphene, CNTs, and Fullerene-based nanocomposites. These bacteria include Staphylococcus Aureus, Bacillus Thuringiensis, Enterococcus faecalis, Enterococcus faecium, Bacillus subtilis, Escherichia coli, Klebseilla pneumoniae, Pseudomonas aeroginosa, Pseudomonas syringae, Shigella flexneri,Candida Albicans, Mucor. Another section is dedicated to the insight of Graphene, and its types such as Graphene Oxide (GO), Reduced graphene oxide (rGO), Graphene Nanoplatelets (GNPs), Graphene Nanoribbons (GNRs), and Graphene Quantum Dots (GQDs). Insight into CNT, including both the types SWCNT and MWCNT, studied, followed by understanding fullerene is also reported. Another section is dedicated to the antibacterial mechanism of Graphene, CNT, and Fullerene-based nanocomposites. Further, an additional section is dedicated to a comprehensive review of the antibacterial characteristics of Graphene, CNT, and nanocomposites based on fullerene. Future perspectives and recommendations have also been highlighted in the last section. [ABSTRACT FROM AUTHOR]

The development of an electrochemical procedure for the determination of 4-ethylguaiacol and its application to wine analysis is described. Modified screen-printed carbon electrodes (SPCEs) with fullerene C60 (C60) have been shown to be efficient in this kind of analysis. The developed activated C60/SPCEs (AC60/SPCEs) were adequate for the determination of 4-ethylguaicol, showing a linear range from 200 to 1000 µg/L, a reproducibility of 7.6% and a capability of detection (CCβ) value of 200 µg/L, under optimized conditions. The selectivity of the AC60/SPCE sensors was evaluated in the presence of possibly interfering compounds, and their practical applicability was demonstrated in the analysis of different wine samples obtaining recoveries ranging from 96 to 106%. [ABSTRACT FROM AUTHOR]

Herein, theoretical study on the adsorption and detection of hydroxymethanesulfonate (HMS-CH3O4S) gas onto the surfaces of transition metal dopedfullerene: C23Cr, C23Fe, C23Ni, C23Ti, and C23Zn nanomaterial has been conducted using the first-principle density functional theory (DFT) with theωB97XD/GEN/6-311++G(d,p)/LanL2DZ methods. The adsorbing properties of the transition metal doped fullerene have been evaluated via adsorption energy, quantum descriptors, natural bond orbital (NBO) analysis and sensor mechanisms. It was found that the adsorption energy follows a decreasing pattern: T1 (−2.2816 eV) > C1 (−2.1809 eV) > F1 (−1.7796) > N1 (−1.6868) > Z1 (−1.4967 eV). Due to negative adsorption enthalpy observed, the adsorption phenomenon is best described as chemisorptions. Smaller energy gap values of 3.621 and 4.235 eV associated with HMS@C23Cr (C1) and HMS@C23Ti (T1) indicates relatively better conductivity, reactivity and sensitivity. Weak interactions have been studied via the reduced density gradient (RDG) and quantum theory of atoms in molecule (QTAIM) analysis which provides that weak van der Waal's interaction was more intense in HMS-C23Cr (C1) and due to the presence of spike at the blue region of the RDG isosurface, strong hydrogen bond interaction was observed in HMS-C23Ti. Additionally, all the complexes portrayed partial covalent nature of interactions as a result of H(r) < 0 and ∇ 2ρ(r) > 0. This investigation confirmed that C23Cr and C23Ti surfaces possess better sensing properties as compared to their studied counterparts. Hence, the sensor material can be utilized in detecting HMS-CH3O4S. [ABSTRACT FROM AUTHOR]

Nanoarchitectonics was proposed as a post-nanotechnology concept. The aim is to apply the knowledge gained from nanotechnology to material science, and to architect functional material systems using nano-units (atoms, molecules, nanomaterials, etc.) as building blocks. The methods of nanoarchitectonics can be applied to construct groups of functional materials with various shapes, dimensionalities, and hierarchical properties. In considering the various possibilities of nanoarchitectonics, it is important to appreciate how diverse functions can be created from simple units. For example, it is intriguing to note how fullerenes, as zero-dimensional, single-element molecular units, can build into functional material systems through nanoarchitectonics. In this review, we exemplify the concept of zero to zero nanoarchitectonics using zero-dimensional fullerenes as the building blocks and zero-dimensional nanoparticles as the products. As a related field, we present examples of the functionality of nanoparticles in general as seen in recent studies, as well as some recent studies on fullerene assemblies, in addition to fullerene nanoparticles. Then, we highlight some examples of the functionality of nanoparticles made from fullerenes. Fullerene nanoparticles are actively being used in various fields including organic solar cells, thermoelectric materials, antioxidants, and biomedical materials. Creating nanoparticles from fullerenes is a basic concept in the scheme of nanoarchitectonics, with very diverse fields of contribution. [ABSTRACT FROM AUTHOR]

Ayurvedic nano-medicine preparations (ANMPs), Bhasma and Sindura, are considered as most effective dosage forms in Ayurveda. These are the preparations of metals and minerals used for therapeutic purposes in Ayurveda. Those are prepared by repeated trituration with liquid media from plant materials and incineration at high temperature above 650°C. These preparations are claimed as biologically produced nano-medicines formed by metallic/mineral nanoparticles. Presence of carbonaceous nano-materials is also reported in these preparations, in the form of fullerene and others. The complexes of metallic/mineral nanoparticles with carbonaceous nano-materials are formed by the processes of physisorption and chemisorption. The carbonaceous nano-materials are reported to have different biological effects. The ANMPs are safe and are having various biological activities, i.e., antioxidant, immunomodulatory, anti-inflammatory, antitumor, antibacterial, and others. These biological activities of ANMPs are due to the presence of nano-metal or mineral particles conjugated with carbonaceous nano-materials. The conjugation of metals and minerals nanoparticles with nano-carbons makes these preparations biologically safe and therapeutically more effective. Probable effects of the carbonaceous nano-materials present in the ANMPs are discussed in this review. [ABSTRACT FROM AUTHOR]

The processes occurring in the case of the incidence of 2–8 keV C60 fullerene ions on the Si(100) surface at temperatures ranging from 0 to 700 K are examined using molecular-dynamics computer simulations (by means of the LAMMPS code). The Tersoff-ZBL (Ziegler–Biersack–Littmark) and AIREBO potentials are used, and fast-ion energy losses spent on electron processes are also taken into account. It is shown that the target temperature has no influence on displacement-cascade development but affects its thermalization and crater formation on the surface. As the C60 ion energy increases, carbon atoms penetrate deeper into the target, and both the formed crater volume and the size of the rim around it enlarge. An increase in the temperature to 700 K leads to a more effective formation of the crater and an increase in the rim compared to those discovered at temperatures of 0 and 300 K. A mechanism of this phenomenon is proposed. [ABSTRACT FROM AUTHOR]

Binary and ternary complexes of europium fullerenes and diphthalocyanines with detonation nanodiamonds are obtained for the first time, which can serve as platforms for the delivery of these hydrophobic molecules into aqueous biological media for magnetic resonance imaging, photodynamic therapy, and diagnostics using luminescent labels. Detonation nanodiamonds (~4–5 nm in size) have a positive potential (30–70 mV) in an aqueous medium due to the groups (CH, COH) grafted to the surface by heat treatment in an atmosphere of hydrogen. When positively charged diamonds interact with electronegative hydrated fullerenes in an aqueous medium, the initial aggregates of each of the components are destroyed, and the electrostatic attraction between them leads to the formation of stable compact complexes ~20 nm in size, according to dynamic light scattering and neutron scattering in colloids (20°C). Binary complexes include, on average, two fullerene molecules per 30–40 diamond particles. Introducing diphthalocyanine molecules into a binary colloid yields stable ternary structures. The resulting complexes of diamonds, fullerenes, and diphthalocyanine molecules are promising for biomedical applications due to the luminescent and magnetic properties of the components. [ABSTRACT FROM AUTHOR]

In order to examine the possibility of developing silicon nanowires (Si NWs) with enhanced mechanical characteristics, this study investigates the effects of fullerene integration on the mechanical characteristics of [110]-oriented Si NWs subjected to uniaxial tension by performing classical molecular dynamics simulations. For this purpose, various types of fullerenes (i.e., C60, C180, and C320) with different weight ratios (i.e., 0.5%, 0.75%, 1.25%, and 2.5%) are randomly embedded into Si NWs with diameters of 3, 4 and 5 nm. It is demonstrated that the tensile strength, the ultimate tensile strain and Young's modulus of fullerene-embedded Si NWs (F-Si NWs) can be enhanced up to 140.74%, 70.59% and 23.13%, respectively. Resistance to lateral contraction and blockage of crack propagation are considerable advantages of fullerenes, which significantly improves the mechanical properties of Si NWs without causing a considerable transition to amorphous phase from the cubic diamond lattice structure of bulk silicon. Furthermore, while additive-free Si NW with a diameter of 5 nm showing brittle failure at room temperature, a ductile behavior is observed at the same loading rate for the fullerene embedded NWs independently from the fullerene types and weight ratios. Considering the outstanding mechanical enhancements and their tunable characteristics, F-Si NWs might reveal promising opportunities for the next generation semiconductors. [ABSTRACT FROM AUTHOR]

Two new BODIPY-fluorene-fullerene (3) and BODIPY-fluorene-BODIPY (4) conjugates were designed, synthesized, and characterized for the first time. The structural properties of compounds were investigated with elemental analysis, mass, 1H, and 13C NMR techniques. Absorption and fluorescence spectroscopy were used to examine the photophysical (absorption and emission profiles, fluorescence quantum yields, and lifetimes) and photochemical (formation of singlet oxygen (1O2)) properties. It was observed that the novel compounds (3) and (4) showed high molar extinction coefficients and good 1O2 quantum yields. 1O2 formation ability of the BODIPY-fluorene-fullerene conjugate (3) was more efficient than that of the BODIPY-fluorene-BODIPY conjugate (4). Furthermore, photosensitization ability of both conjugate systems was more remarkable than some commonly used BODIPY based photosensitizers. The data presented in this work indicate that these two novel systems are effective 1O2 photosensitizers that might be used for various areas of applications such as photodynamic therapy and photocatalysis. [ABSTRACT FROM AUTHOR]