Search Results (426)

Hydrogen energy holds immense potential to address the global energy crisis and environmental challenges. However, its large-scale application is severely hindered by the lack of efficient hydrogen storage materials. This study systematically investigates the H₂ adsorption properties of intrinsic C₂₆ fullerene and Li-decorated C₂₆ fullerene using density functional theory (DFT) calculations. The results reveal that Li atoms preferentially bind to the H_5-5 site of C₂₆, driven by significant electron transfer (0.90 |e|) from Li to C₂₆. This electron redistribution modulates the electronic structure of C₂₆, as evidenced by projected density of states (PDOS) analysis, where the p orbitals of C atoms near the Fermi level undergo hybridization with Li orbitals, enhancing the electrostatic environment for H₂ adsorption. For Li-decorated C₂₆, the average adsorption energy and consecutive adsorption energy decrease as more H₂ molecules are adsorbed, indicating a gradual weakening of adsorption strength and signifying a saturation limit of three H₂ molecules. Charge density difference and PDOS analyses further demonstrate that H₂ adsorption induces synergistic electron transfer from both Li (0.89 |e| loss) and H₂ (0.01 |e| loss) to C₂₆ (0.90 |e| gain), with orbital hybridization between H s orbitals, C p orbitals, and Li orbitals stabilizing the adsorbed system. This study aimed to provide a comprehensive understanding of the microscopic mechanism underlying Li-enhanced H₂ adsorption on C₂₆ fullerene and offer insights into the rational design of metal-decorated fullerene-based systems for efficient hydrogen storage. Full article

This study investigates the influence of temperature on the linear and nonlinear optical properties of ternary organic thin films for solar cell applications. Three-component organic thin films (poly({4,8-bis[(2-ethylhexyl)oxy]benzo [1,2-b:4,5-b′]dithiophene-2,6-diyl}{3-fluoro-2-[(2-ethylhexyl)carbonyl] thieno[3,4-b]thiophenediyl}) and (poly([2,6′-4,8-di(5-ethylhexylthienyl)benzo[1,2-b;3,3-b]dithiophene]{3-fluoro-2[(2-ethylhexyl)carbonyl]thieno[3,4-b]thiophenediyl}), marked PTB7 and PTB7th- donors, PCBM, phenyl-C61-butyric acid methyl ester acceptor, and Y5: 2,2′-((2Z,2′Z)-((12,13-bis(2-ethylhexyl)-3,9-diundecyl-12,13-dihydro[1,2,5]thiadiazolo[3,4e]thieno[2′,3′:4′,5′] thieno[2′,3′:4,5]pyrrolo[3,2-g] thieno[2′,3′:4,5]thieno[3,2-b]indole-2,10-diyl)bis(methanylylidene))bis(3-oxo-2,3-dihydro1H-indene-2,1-diylidene))dimalononitrile) and Y6 non-fullerene acceptors: (2,2′-((2Z,2′Z)-((12,13-bis(2-ethylhexyl)-3,9-diundecyl-12,13- dihydro-[1,2,5]thiadiazolo[3,4- e] thieno [2,″3″:4′,5′]thieno [2′,3′:4,5]), non-fullerene acceptors, were analyzed using spectroscopic ellipsometry and third-harmonic generation techniques across a temperature range of 30 °C to 120 °C. The absorption spectra of the ternary layers remained largely stable with temperature, but ellipsometry revealed temperature-dependent changes in layer thickness (a few percent increase during heating) and variations in refractive index and extinction coefficients, suggesting modest structural alterations. Analysis using a gradient model indicated that film composition varies with thickness. Third-harmonic generation measurements showed a decrease in χ⁽³⁾ after annealing, with the most significant change observed in the PTB7th:Y5:PCBM layer. Full article

Fullerenes and fullerenols exhibit antioxidant and anti-inflammatory properties, making them promising candidates for Alzheimer’s disease (AD) therapy. Unlike conventional anti-inflammatory drugs, these compounds have multitargeted effects, including their ability to inhibit amyloid fibril formation. However, few studies have explored their efficacy in high-validity AD models. Female APPswe/PS1E9 (APP/PS1) mice and their wild-type (WT) littermates were orally administered with fullerene C₆₀ (0.1 mg/kg/day) or fullerenol C₆₀(OH)₂₄ (0.15 mg/kg/day) for 10 months starting at 2 months of age. Behavioral assessments were performed at 12 months of age. Amyloid plaque density and size were analyzed in the brain regions using Congo red staining. The expression of genes related to inflammation and plasticity was examined, and an in vitro assay was used to test the toxicity of fullerenol and its effect on amyloid β peptide 42 (Aβ42)-induced reactive oxygen species (ROS) production. Fullerenol reduced the maximum plaque size in the cortex and hippocampus, decreased the small plaque density in the hippocampus and thalamus, and prevented an increase in glial fibrillary acidic protein (GFAP) positive cell density in the mutants. Both treatments improved cognitive and emotional behaviors and reduced Il1β and increased Sirt1 expression. In vitro, fullerenol was non-toxic across a range of concentrations and reduced Aβ42-induced ROS production in brain endothelial cells and astrocytes. Long-term administration of fullerene or fullerenol improved behavioral and molecular markers of AD in APP/PS1 mice, with fullerenol showing additional benefits in reducing amyloid burden. Full article

Substitutional doping of fullerenes represents a significant category of heterofullerenes. Due to the vast number of isomers, confirming the ground state structure poses considerable challenges. In this study, we generated isomers of C_60−nB_n and C_60−nN_n with n ranging from 2 to 12. To avoid overlooking the ground state structures, we applied specific filtering rules: no adjacent nitrogen (N) or boron (B) atoms are allowed, and substitutions in meta-positions within pentagons are prohibited when the substitution number n exceeds nine. Approximately 15,000 isomers across various values of n within the range of 2 to 12 for B and N substituted fullerenes were selected and optimized using density functional theory (DFT) calculations, forming our dataset. We developed a Graph Neural Network (GNN) that aggregates both topological connections and its dual graph with ring types as input information to predict their binding energies. The GNN achieved high accuracy, reaching a root mean square error (RMSE) of 1.713 meV. Furthermore, it operates efficiently; indeed, it can predict over six thousand isomers per second on an eight-core PC. Several predicted stable structures were further optimized by DFT to confirm their ground state configurations. The energy cutoffs of each composition were determined through statistical simulations to ensure that the selected ground state structures possess high confidence levels. Notably, new lower-energy structures have been discovered for boron-substituted fullerenes with substitution number ranging from seven to twelve and nitride-substituted fullerenes with substitution number ranging from seven to eleven. Full article

To overcome the negative effects of the biochemical application of nano-substances in medicine (toxicity problem), using the example of fullerene C₆₀’s first derivative (fullerenol, FD-C₆₀), we show that their biophysical effect is possible through non-covalent hydrogen bonds when around FD-C₆₀ water layers are formed. SD-C₆₀ (Zeta potential is −43.29 mV) is much more stable than fullerol (Zeta potential is −25.85 mV), so agglomeration/fragmentation of the fullerol structure, due to instability, can cause toxic effects. When fullerol in solution was exposed to an oscillatory magnetic field with Re (real) part [250/−92 mT, H(ωt) = Acos(ωt)], water layers around FD-C₆₀ (fullerenol) are formed according to the Penrose process of 3D tiling formation, and the second derivative, SD-C₆₀ (or 3HFWC), is self-organized. However, when Im (imaginary) part [250/−92 mT, H(ωt) = Bisin (ωt)] of the external magnetic field is applied in addition to SD-C₆₀, ordered water chains and bubbling of water (“micelle”) are formed as a third derivative (TD-C₆₀). Fullerol (FD-C₆₀) interacts with biological structures biochemically, while the second (SD-C₆₀) and third (TD-C₆₀) derivatives act biophysically via non-covalent hydrogen bond oscillation. SD-C₆₀ and TD-C₆₀ significantly increased water solubility and reduced toxicity. The paper explains the synthesis of SD-C60 and TD-C60 from FD-C60 (fullerol) as a precursor by the influence of an oscillatory magnetic field (“Yin-Yang” principle) on hydrogen bonds in order to create water layers around fullerol. Examples of biomedical applications (cancer and Alzheimer’s) of this synergetic complex are given. This study shows that the “Yin-Yang” machinery, based on the nanophysics of C₆₀ molecules and non-covalent hydrogen bonds, is possible. The first attempt has been composed to synthesize nanomaterial for biophysical vibrational nanomedicine. Full article

Folic acid (FA) is used as a targeting ligand for targeted drug delivery to tumor cells, some types of which overexpress folate receptors on their surface. However, while the preparation of conjugates containing FA may comprise a multi-step process, FA presents low photostability under UV irradiation. In addition, FA undergoes radiolysis under the action of ionizing radiation, which is utilized for drug sterilization. In this study, we investigate the stability of FA in a conjugate (FA-PVP-C₆₀) with fullerene C₆₀ and polyvinylpyrrolidone under the action of UV (205–400 nm) and electron irradiation (doses from 2 to 8 kGy) at different pH (4.5, 7.2, 10.7). The degradation of FA is studied using fluorescence and UV–Vis spectroscopy. It is found that the fullerene C₆₀ in the FA-PVP-C₆₀ conjugate suppresses the degradation of FA during both photolysis and radiolysis, which is confirmed by the decrease in the quantum yield of fluorescence and the radiation chemical yield of FA destruction accompanied by increasing fullerene content in the conjugate (from 2.8 to 10 wt.%). Full article

A direct non-catalytic synthesis of a new water-soluble polynitro-hydroxylated fullerene derivative, C₆₀(NO₂)₁₈(OH)₂, was carried out using a mixture of concentrated nitric and sulfuric acids. The resulting poly-nitro adduct was comprehensively characterized by elemental C-H-N analysis, energy-dispersive X-ray spectroscopy, infrared (IR) and electron spectroscopy, nuclear magnetic resonance (NMR), high-performance liquid chromatography (HPLC), and thermogravimetric analysis (TGA). A detailed investigation of the physicochemical properties of aqueous solutions of C₆₀(NO₂)₁₈(OH)₂ demonstrated that the synthesized compound is a previously undescribed mixed polynitro-hydroxyl adduct of light fullerene C₆₀, featuring a high degree of nitration (18 nitro groups per fullerene core). The composition and structure of the adduct were confirmed by spectroscopic and refractometric analyses. In terms of redox behavior, the compound exhibits significant reducing and antioxidant properties. These physicochemical characteristics suggest the potential of C₆₀(NO₂)₁₈(OH)₂ for further development as a biocompatible nanomaterial suitable for medical applications. Full article

The poor thermal and physical properties of conventional engine oils limit vehicle performance and durability. This research aims to investigate the effect of nanoparticles such as fullerene C₆₀, titanium dioxide (TiO₂), iron oxide (Fe₂O₃), and reduced graphene oxide (rGO) nanoparticles on 10W30 Mobil engine oil. In this study, the effect of nanoparticle concentrations at different mass fractions (0.01, 0.05, and 0.1) was examined within the temperature range 30–120 °C. The nanofluids were prepared using a two-step direct mixing method and thermal properties were measured using a LAMBDA thermal conductivity meter, which uses the transient hot wire method according to the ISO standards. Due to the low concentrations of the nanofluids, surfactants were not required at all, and the stability of the nanofluids was visually monitored over a period of four weeks. Accordingly, the largest improvement in thermal conductivity occurred with TiO₂/10W30 at a mass fraction of 0.1 wt.% at 80 °C, and the specific heat capacity improved due to Fe₂O₃/10W30 addition at a mass fraction of 0.1 at 70 °C; these were 5.8% and 14.4%, respectively, for the base oil. Thermal diffusivity remained largely unaffected by the addition of the nanoparticles, and fullerene C₆₀ showed no significant effect on any thermal property. It was concluded that the thermal properties of the engine oil were considerably enhanced by the added nanoparticles at different weight fractions and temperature values. Full article

Curcumin exhibits compromised bioavailability upon oral administration due to its inherent limitations, including low aqueous solubility, poor membrane permeability, and chemical instability. Inspired by the efficient mechanism by which viruses penetrate mucus and cells, we constructed an electrically neutral and hydrophilic nanocarrier (C60-CPP5/Pser@CUR) using fullerene C60 as the matrix modified with cell-penetrating peptides and phosphoserine. CPP5 facilitates efficient cellular internalization of therapeutic agents, while the incorporation of phosphoserine serves as a charge reversal strategy. This design enables dynamic surface charge modulation to enhance curcumin’s trans-barrier delivery efficiency. Systematic in vitro and in vivo evaluations demonstrated that the synthesized carrier significantly improved the synergistic effects of mucus penetration and cellular uptake. The Caco-2 cellular uptake of curcumin-loaded carriers was 2.26 times higher than that of free drugs. In a single-pass intestinal perfusion study in rat models, this nanocarrier significantly enhanced the absorption of curcumin in the duodenal and colonic regions. In the in vivo experiments, compared with free curcumin, its C_max and AUC_0–t achieved improvements of 2.60 times and 14.70 times, respectively. This virus-mimetic platform dynamically adapts to micro-environmental demands through charge reversal mechanisms, effectively overcoming sequential biological barriers and providing a robust strategy for oral delivery of hydrophobic therapeutics. Full article

Traumatic muscle injuries often lead to prolonged functional impairments due to oxidative stress, metabolic disturbances, and structural damage. This study investigates the therapeutic potential of chronic administration of C₆₀ fullerene aqueous (C₆₀FAS) solutions in enhancing muscle recovery post-injury. Rats with experimentally induced gastrocnemius muscle trauma received C₆₀FAS orally at a daily dose of 1 mg/kg body weight. Functional assessments included measurements of maximal force generation and time to peak contraction. Biochemical analyses evaluated lactate, superoxide dismutase (SOD), and catalase (CAT) levels, while histological examinations assessed muscle fiber integrity and collagen deposition. Results demonstrated significant improvements in muscle function, with a 35–40% increase in maximal force and a 27–38% acceleration in contraction time. Biochemical analysis revealed a 25% decrease in lactate concentration, potentially indicating improved metabolic function. This change is in line with normalized SOD and CAT activities, suggesting enhanced redox balance following treatment. Histological analyses revealed preserved myofibrillar architecture and reduced fibrosis in treated muscles. These findings suggest that C₆₀ fullerene facilitates muscle recovery through antioxidant protection, metabolic support, and structural preservation, highlighting its potential as a therapeutic agent for muscle injuries. Full article

Although they show great promise in the medical field, the safety of fullerenes—discovered forty years ago—is still uncertain, according to regulatory experts at the European Scientific Committee on Consumer Safety. This is a major obstacle to progress in the field. Meanwhile, oily solutions of fullerenes intended for human and pet consumption can be purchased online, without any marketing authorization. Therefore, to avoid any potential public health issues, regulatory-compliant preclinical studies on fullerene oily solutions are urgently needed. We present the first in vivo genotoxicity study of a C60/C70 fullerene mixture (4.1/1, w/w) dissolved in extra virgin olive oil (0.8 mg/mL). The study was conducted using the Mammalian Micronucleus Test (MMT) in an independent GLP-laboratory, in compliance with the OECD and EPA guidelines. The MMT was performed on NMRI mice following the oral administration of fullerenes at doses of up to 3.6 mg/kg. This dose is almost the maximum dose that can be administered to rodents. The data obtained clearly show that fullerene oily solutions have no genotoxic activity under these conditions. This should pave the way for further regulatory investigations of fullerene oily solutions. Full article

The radiation sterilization of polymer-based drug solutions can change the characteristics that determine the efficiency of drug targeting, such as particle sizes in the solution and their surface potential. The effect of E-beam treatment at doses of 3 and 8 kGy in a Xe or air atmosphere on the hydrodynamic properties of dilute solutions of polyvinylpyrrolidone (PVP) conjugate with fullerene C₆₀ and folic acid (FA-PVP-C₆₀) was studied and compared with native PVP K30. The capillary viscometry method was used to determine the intrinsic viscosity of solutions. The particle sizes (R_h) were determined using the DLS method. The zeta potential of the particles was determined using the PALS method. The morphological features of the conjugate surface irradiated in a Xe atmosphere with a dose of 8 kGy FA-PVP-C₆₀ were studied by AFM. The functionalization of FA-PVP-C₆₀ and PVP during E-beam treatment was examined using UV- and FTIR-spectrometry. When the diluted solutions of FA-PVP-C₆₀ and PVP were irradiated in air with a dose of 3 kGy, destruction of polymer chains occurred predominantly, but when the dose was increased to 8 kGy, intermolecular cross-linking occurred, leading to an increase in the characteristic viscosity and particle size in the solution. It was shown that the average particle sizes, amounting to 3 and 8 nm for PVP and 4 and 20 nm for FA-PVP-C₆₀, did not change significantly under E-beam irradiation in a Xe atmosphere in the considered dose range. The zeta potential of the particles remained virtually unchanged for both PVP and FA-PVP-C₆₀ under all irradiation conditions. The obtained results indicate the possibility of performing radiation sterilization of FA-PVP-C₆₀ conjugate solutions in an inert gas atmosphere in the range of studied doses. Full article

This article presents the maiden investigation of the electronic structural properties of the Sr⁺ ion confined inside fullerene. The Dirac equations are solved to calculate the energy levels, probability distributions, etc. for various confinement depths of the Gaussian Annular Square Well (GASW) potential using the Multi-Configuration Dirac Hartree–Fock (MCDHF) formalism. The wavelengths, transition probabilities, and oscillator strengths are reported for the $5S_{1/2}⟷5P_{1/2}$ ($D_1$ line) and $5S_{1/2}⟷5P_{3/2}$ ($D_2$ line) transitions of the encapsulated ion. We also estimate variations in the line intensity ratio, electron density, Coulomb coupling parameter, etc. A suggested direction for the calculation of electron impact ionization cross-section using the binary-encounter Bethe (BEB) model with the present data is also given. Full article

This study addresses the development and optothermal analysis of donor–acceptor thin layers, including materials universally used in organic photovoltaic cells. This article presents the impact of temperature on the optical properties and morphology of thin films made from materials commonly used in organic solar cells. This research focused on two donor materials (PTB7 and PTB7th) and two non-fullerene acceptors (Y5 and Y6), individually and in binary combinations with PTB7 and PTB7th. This study employed various techniques, including UV–Vis spectroscopy, ellipsometry, and atomic force microscopy (AFM), to analyze changes in the absorption, refractive index, extinction coefficient, and morphology at temperatures ranging from 30 °C to 120 °C. This research shows reversible changes in thickness and absorption with temperature, but the extent of these changes differs between PTB7 and PTB7th. Y5 shows some reversible changes, while Y6 demonstrates greater instability and more permanent changes at higher temperatures. The enhanced thermal stability of binary mixtures compared to single-component materials was observed. Full article

The structural and electronic properties at organic/organic interfaces determine the functionality of organic electronics. Here, we investigated the structural and electronic properties at interfaces between methyl-substituted dicyanovinyl-quinquethiophenes (DCV5T-Me₂) and other electron acceptor molecules, namely fullerene (C₆₀) and tetracyanoquinodimethane (TCNQ), by using low-temperature scanning tunneling microscopy/spectroscopy (STM/STS). Upon adsorption on Au(111), DCV5T-Me₂ molecules self-assemble into compact islands at sub-monolayer coverage through hydrogen bonding and electrostatic interactions. A similar bonding configuration dominates in the second layer of a bilayer film, where DCV5T-Me₂ possesses higher-lying LUMO (lowest unoccupied molecular orbital) and LUMO+1 in energy due to a decoupling effect. The co-deposition of DCV5T-Me₂ and C₆₀ does not result in ordered hybrid assemblies at the sub-monolayer coverage on Au(111). On the other hand, C₆₀ molecules can self-assemble into ordered islands on top of the DCV5T-Me₂ monolayer. The dI/dV spectra reveal that the LUMO of decoupled C₆₀ is 400 mV lower in energy than the LUMO of decoupled DCV5T-Me₂. This energy difference facilitates electron transfer from DCV5T-Me₂ to C₆₀. The co-deposition of DCV5T-Me₂ and TCNQ leads to the formation of hybrid nanostructures. A tip-induced electric field can manipulate the charging and discharging of TCNQ by surrounding DCV5T-Me₂, manifested as sharp peaks and dips in dI/dV spectra recorded over TCNQ. Full article