Search Results (457)

Organic-type solar cells containing an active layer of block copolymer donor PTB7-Fx (x = 0, 20, and 100), based on benzo [1,2-b:4,5-b’]dithiophene and variably fluorinated thieno [3,4-b]thiophene units, and fullerene acceptor [6,6]phenyl-C₇₁-methylbutyrate, were constructed. The active layer thin film of the solar cells was obtained from a dichlorobenzene solution at an established concentration via spin-coating of the donor–acceptor mixture in the presence of solvent additives such as 3% diiodooctane and 1% triethyl phosphate. Organic photovoltaic elements with normal device architecture were prepared on glass substrates using an indium tin oxide anode, a spin-coated hole transporting layer of poly(ethylene dioxythiophene):polystyrenesulfonate, the aforementioned active layer, followed by an electron transporting layer of zinc oxide nanoparticles, and finally a magnetron sputtered silver (Ag) top-electrode. The optical properties, thin film morphology, and the thickness of the active layers were investigated. Additionally, current density–voltage characteristics and impedance spectra of photovoltaic devices were measured. It was found that PTB7-Fx:PC₇₁BM-based solar cells processed in the presence of two types of solvent additives, diiodooctane and triethyl phosphate, with a sputtered Ag top-electrode display similar absorption and quantum efficiency spectra, as well as comparable current density–voltage characteristics and efficiencies to the same devices fabricated without additives. The diiodooctane solvent additive preferably dissolves the fullerene component and has a positive effect on fill factor enhancement, impedance spectra improvement, and amelioration in charge carrier transport and collection, whereas the triethyl phosphate solvent additive preferentially dissolves the copolymer donor and has a more pronounced impact on the refined morphology of the thin film active layers. Full article

We performed a theoretical analysis (the PBE-D2/DNP level of the density functional theory with the use of the DSPP pseudopotentials) of the geometries, bonding and frontier orbital energies, spin and charge distribution for the entire series (from La to Lu) of lanthanide atoms interacting with I_h−C₈₀ cage, for both η⁵ and η⁶ exohedral coordination patterns. In certain regards, the exohedral η⁵ and η⁶ coordination of Ln atoms to the C₈₀ fullerene cage exhibits similar qualitative and semi-quantitative trends (the bonding strength, shortest Ln^…C distances, charge and spin of lanthanide atoms). The most interesting aspect is the molecular spin of the complexes, where we observed different patterns of ferromagnetic and antiferromagnetic coupling. Three complexes represent an extreme, when the antiferromagnetic coupling results in zero or close-to-zero molecular spin. In some cases, the molecular spin is a simple sum of 2 e of the isolated C₈₀ cage and the spin of an isolated Ln atom. However, the most common situation is when another 2 e spin adds: it is best illustrated with Eu (spin of 7 e for the atomic ground state), where the molecular spin of its η⁵ and η⁶ complexes is not about 9 e but reaches almost 11 e. Full article

Zirconia is known as a strong and bioinert load-bearing material for dental implants. It typically exhibits no antibacterial activity. Inflammation is a crucial problem for dental implant surgery: about 3–5% of all dental implants experience inflammation. This study demonstrates that either fullerene C₆₀ films or a tribomechanical loading of zirconia without the fullerene C₆₀ coating can cause an improvement in antibacterial activity against Gram-positive Staphylococcus aureus. This moderate antibacterial activity is especially important, because a strong antibacterial effect could disturb the sensitive and beneficial oral bacterial biota. In the present study, different fullerene C₆₀ films were examined. In addition to fullerene C₆₀ film in an “as deposited” condition, treatment with nitrogen plasma as well as tribomechanical produced surface patterns with and without plasma post-treatment were tested. An 85.8% (log reduction 0.85) reduction in Gram-positive Staphylococcus aureus bacterial formation was observed on the zirconia with fullerene C₆₀ film. Plasma treatment of the C₆₀ film increases the antibacterial impact to 72.2% (log reduction 0.56) in comparison to zirconia without fullerene C₆₀ film. Also, tribomechanical loaded fullerene C₆₀ films suppress the growth of Gram-positive Staphylococcus aureus. The tribomechanical loading seems to compensate for the effect of the plasma treatment. ZrO₂ samples with fullerene C₆₀ film and tribomechanical loading achieve an increase in antibacterial impact of 83.36% (log reduction 0.78). Furthermore, surprisingly yttria-stabilized zirconia bioceramic without fullerene C₆₀ film also shows an improved antibacterial efficacy after a tribomechanical patterning procedure. The addition of surface patterning on the ZrO₂ by scratching microgroove arrangements with a diamond tip, increased the antibacterial effect against Gram-positive Staphylococcus aureus by 70.46% (log reduction 0.53). Full article

Thick-film organic photovoltaics (OPVs) are key for scalable manufacturing, but increasing active-layer thickness usually lowers power conversion efficiency (PCE) due to charge recombination and limited carrier extraction. We report high-efficiency thick-film OPVs fully processed in air by doctor blading using non-halogenated solvents (o-xylene with 3.5% tetralin) for two non-fullerene acceptor systems: PM6:ITIC-4F and PTQ-10:ITIC-4F. Active layers (100–500 nm) were fabricated by adjusting the coating speed while keeping the ink concentration and gap constant. Under mild drying (40 °C, 2 min), both systems exhibited significant efficiency losses at 1 sun (AM1.5G) as the thickness increased, whereas performance was largely preserved under indoor LED illumination (200 lx and 1000 lx), enabling high performance for thick films. Short thermal post-annealing (80–140 °C, 2 min) further improved PCE by reducing bimolecular recombination and enhancing nanostructure. Optimized PM6:ITIC-4F devices reached 10.2% (300 nm) under 1 sun and 14.78% at 200 lx; PTQ-10:ITIC-4F achieved 11.3% (500 nm) under 1 sun and up to 15.71% at 200 lx. Morphological and structural analysis indicates that the superior thick-film performance of PTQ-10:ITIC-4F is linked to favorable phase behavior, polymer-rich surface composition, and preferential face-on molecular orientation, promoting charge collection. These results demonstrate that low-cost PTQ-10 and non-halogenated air processing can enable industrially relevant, high-performance thick-film OPVs. Full article

Water-soluble fullerene derivatives such as fullerenol C₆₀(OH)₂₄ are promising candidates for nanomedicine applications, yet their effects on innate immune cells remain poorly characterized. We investigated the interaction of fullerenol with human neutrophils isolated from healthy donors, exposed to concentrations of 0.25–200 μg/mL over 24–72 h. Using multi-parameter flow cytometry, we assessed viability, apoptosis, phagocytic activity, and intracellular reactive oxygen species (ROS) production, complemented by cell-free DPPH radical scavenging assays. Fullerenol was taken up by neutrophils in a concentration- and time-dependent manner. No significant cytotoxicity was observed up to 100 μg/mL, while viability declined at 200 μg/mL. Phagocytosis of opsonized E. coli was preserved at lower concentrations, though a statistically significant negative correlation with fullerenol concentration was detected at higher doses. In cell-free assays, fullerenol scavenged DPPH radicals with an EC₅₀ of 48.90 ± 10.02 μg/mL, exhibiting slower kinetics than Trolox or ascorbic acid. Critically, fullerenol suppressed intracellular ROS production by >33% at 50 μg/mL following PMA stimulation of neutrophils. These findings demonstrate that fullerenol C₆₀(OH)₂₄ combines potent intracellular antioxidant activity with a favorable neutrophil safety profile, supporting its potential application in oxidative stress-related conditions. Full article

This study explored the electronic and structural tunability of fullerene (C₆₀) derivatives via functionalization with heteroatoms (O, S, Se) in mono-, di-, and tri-bridged configurations, including covalently modeled dimers. Calculations were performed using density functional theory (DFT) at the B3LYP/6-31G(d,p) level. Electronic descriptors such as total dipole moments (TDMs), HOMO–LUMO energy gaps (ΔE), global reactivity descriptors, total density of states (TDOS), molecular electrostatic potential (MESP) and non-covalent interactions (NCIs) were analyzed to elucidate how functionalization alters reactivity and stability. Key findings indicate that TDM increases and ΔE decreases in all functionalized C₆₀; for example, the TDM increased from 0 Debye for C₆₀ to 2.156 Debye for C₆₀–O–S–Se, and ΔE decreased from 2.762 eV (C₆₀) to 2.532 eV (C₆₀–Se), indicating enhanced reactivity. This aligns with global reactivity descriptors such as reduced ionization energy and hardness. Mapped MESP surfaces showed activation around heteroatom sites. Quantum theory of atoms in molecules (QTAIM) and NCI analyses revealed that while mono-bridged structures retain covalent linkages, dimeric systems such as C₆₀–O–C₆₀ and C₆₀–S–C₆₀ relax into weak, van der Waals-type interactions. OPDOS (overlap population density of states) highlighted antibonding character between the fragments in the conduction region. These results demonstrate that heteroatom functionalization enhances the electronic properties of C₆₀, making it a promising candidate for optoelectronic, organic photovoltaic, and sensor applications. Full article

This study employs effective field theory to investigate the magnetic properties of the Carbon-60 fullerene cage (C₆₀). The analysis shows that the magnetic behavior of the C60 molecule mirrors that of its sixty constituent carbon atoms, a phenomenon attributed to the molecule’s unique cage geometry and defined herein as the “identic magnetic effect” (IME). Furthermore, thermodynamic quantities, including magnetic susceptibility, specific heat, and internal energy, exhibit dual peaks at the coercive field points when the temperature is below the critical threshold (T < Tc). As the temperature exceeds this threshold (T > Tc), these peaks coalesce into a single maximum. These findings show good quantitative agreement with experimental phase transition characteristics, reflecting the magnetic behavior induced by the C₆₀ cage geometry. IME behavior can open the door to modeling and produce a new class of IME sensors (IMESs). Full article

Carbon nanoparticles (CNPs) are increasingly being considered for medical applications. The objective of this article is to determine which anti-diabetic drugs and compounds have been enhanced by CNPs, and which CNP scaffolds were found to be successful. The anti-diabetic drugs administered loaded on CNPs include insulin, metformin, glimepiride and vanadium compounds. Carbon quantum dots (CQDs), graphene quantum dots (GQDs), graphene oxide quantum dots (GOQDs), hybrid systems and fullerenes are all carriers able to alleviate symptoms of diabetes. Successful CNPs are 10 nm or less and can have a flat pancake structure, as well as the spherical CQDs and the spherical-but-hollow gadofullerene (Gd-C82). The use of the carbon nanoparticle scaffold includes oral, intravenous administration and placement as an implant in a diabetic animal model system. In vitro studies in an insulin-resistant model demonstrate a 500–1000-fold enhancement of metformin when placed on the pegylated GOQD. Although some CNPs have low toxicity, more information is needed for understanding the metabolism associated with uptake and processing. In summary, CNPs represent a novel class of nanoparticles that has promising potential. They enhance the efficacy of anti-diabetic drugs, have low toxicity, and keep the loaded drug protected until reaching their targets. Full article

Lightweight, efficient, and reversible hydrogen storage materials are critical for the advancement of hydrogen-based energy technologies. In this work, we present a comprehensive density functional theory (DFT) investigation of hydrogen storage in pristine and metal-decorated C₈ carbon quantum dots (CQDs), representing ultrasmall, highly curved nanomaterials at the molecular–nanoscale interface. Lithium, magnesium, and titanium were investigated as representative decorating metals to tailor hydrogen adsorption strength and reversibility. The pristine C₈ quantum dot is structurally stable but exhibits negligible hydrogen affinity (−0.062 eV per H₂), rendering it unsuitable for practical storage applications. In contrast, metal decoration significantly enhances hydrogen adsorption while preserving molecular H₂ physisorption, yielding optimal single-molecule adsorption energies of −0.172, −0.304, and −0.451 eV for Li-, Mg-, and Ti-CQDs, respectively. Sequential adsorption analysis indicates exceptionally high hydrogen uptakes of up to 18 H₂ molecules for Li-CQD and 20 H₂ molecules for both Mg- and Ti-CQDs, corresponding to very high theoretical gravimetric capacities. Energy decomposition and interaction region analyses demonstrate that hydrogen uptake proceeds via a cooperative physisorption mechanism driven by dispersion, electrostatic, and polarization interactions, strongly enhanced by quantum confinement and extreme curvature effects inherent to the CQD. Grand canonical thermodynamic modeling confirms fully reversible hydrogen storage under practical temperature and pressure conditions. Among the systems studied, Mg-CQD exhibits the most favorable balance between adsorption strength and desorption accessibility, delivering a remarkable reversible gravimetric hydrogen storage capacity of 21.7 wt%, significantly surpassing most metal-decorated graphene-, fullerene-, and carbon nanotube-based materials reported to date. These results establish metal-decorated C₈ quantum dots as a new class of high-performance nanomaterials for reversible hydrogen storage and demonstrate the potential of ultrasmall carbon quantum dots to overcome the long-standing trade-off between hydrogen uptake and reversibility in nanostructured storage media. Full article

Calculations are presented for the encapsulation of two CO₂ molecules in the most common C₈₄ fullerenes, producing (CO₂)₂@$D_2$(22)-C₈₄ and (CO₂)₂@$D_{2d}$(23)-C₈₄. The calculations are performed at the DFT M06-2X/6-31+G* level with the BSSE correction. The encapsulation energy for (CO₂)₂@$D_2$(22)-C₈₄ and (CO₂)₂@$D_{2d}$(23)-C₈₄ is calculated as −4.9 and −5.6 kcal/mol, respectively. The encapsulation of two CO₂ molecules is attractive, though the energy gain is, owing to a steric hindrance, smaller than previously found for the encapsulation of one CO₂. The IR vibrational spectra are presented, too. Full article

The functionalization of molecules on C₆₀ is a promising engineering approach, as non-covalently governed fullerene surfaces facilitate reversible host–guest recognition, tunable electronic communication, and conformationally adaptive molecular adsorption. In this work, spin-resolved simulations using density functional theory (DFT) were conducted to examine the interaction between a newly identified arylalkanone isolated from the medicinal species Myristica ceylanica and the nanocarbon framework of C₆₀ fullerene, including doped configurations incorporating group III elements (B, Al, Ga, In and Tl). The results indicate that the arylalkanone binds to pristine C₆₀ through an exothermic, energetically favourable binding process, supporting thermodynamically viable molecular uptake. Among the doped models, B substitution exhibits the greatest overall thermodynamic preference; however, Al doping produces the most pronounced enhancement in binding energy, identifying the Al-doped configuration as the most effective surface-uptake architecture in relative terms. Across all complexes, a small amount of charge transfer is noted, signifying weak yet persistent electronic coupling between the ligand and the carbon carrier. Additionally, all doped fullerenes demonstrate induced magnetic behaviour, a property of increasing relevance in spintronics research, suggesting that these complexes may hold future value in spin-dependent electronic and molecular-recognition-guided nanoscale biomedical engineering. Full article

Selective functionalisation of inert C(sp³)–H bonds in alkanes and cycloalkanes remains one of the main challenges in the field of environmentally sustainable chemistry. This review provides a critical assessment of current catalytic strategies, in particular addressing the persistent problem of overoxidation and low selectivity. Going beyond traditional compartmentalised summaries, this work identifies a significant trend towards the integration of non-traditional activation methods, including ultrasonic cavitation, photocatalysis, and nanosecond pulse discharges, in both homogeneous and heterogeneous systems. Key contributions include a comparative analysis of radical control strategies, in particular highlighting how intermediate hydroperoxides can be used to shift reaction pathways towards selectivity of over 97% for alcohols and ketones. In addition, we discuss the emerging role of carbon nanomaterials (e.g., fullerenes and brominated nanotubes) as active electron-rich carriers and catalysts that lower the energy barriers for C–H activation under mild, ‘green’ conditions. The review concludes that the future of scalable hydrocarbon oxidation lies in ‘hybrid’ approaches such as stabilising active metal centres in protective matrices (zeolites, polymers) while using physical stimuli (ultrasound) to overcome diffusion limitations. This unique perspective highlights the transition from purely chemical catalyst design to integrated process intensification, offering a roadmap for energy-efficient and environmentally friendly industrial technologies. Full article

Hybrid systems consisting of metal–fullerene composites exhibit intriguing properties but often suffer from thermal instability. With proper control, such instability can be harnessed to enable the formation of sophisticated nanostructures with nanometric precision. These self-organization phenomena are not limited to thermal stimulation alone but can also be triggered by other external stimuli. In this work, we investigate the morphological evolution of thin films composed of evaporated C₆₀ and sputtered nickel mixtures, focusing on how external stimuli influence both their structural and electrical properties. Thin films were prepared under controlled deposition conditions, and their surface morphology was analyzed using advanced characterization techniques. Progressive changes in film morphology were observed as a function of composition and external treatment, highlighting the interplay between metallic and molecular components. In particular, it was observed that, due to the annealing treatment, the sample undergoes strong phase separation, with the formation of structures tens of microns in diameter and an increase in electrical resistance, exhibiting insulating behavior. These findings provide insights into the mechanisms governing hybrid thin film formation and suggest potential applications in electronic, optoelectronic, and energy-related devices. Full article

The optical properties, electronic structure and morphology of thin films of the polymer donor PTB7-Th blended with either the fullerene acceptor PC70BM or the non-fullerene acceptor ZY-4Cl were systematically investigated to evaluate their annealing-induced evolution. Thin films were characterized using UV–Vis–NIR absorption spectroscopy, spectroscopic ellipsometry, ATR-FTIR spectroscopy, atomic force microscopy (AFM), and nano-IR analysis. In situ stepwise thermal annealing revealed distinct changes in absorption edge parameters, indicating thermally induced modifications in the electronic structure of the blend films. Ellipsometric analysis showed that elevated temperatures significantly affect the refractive index and extinction coefficient spectra. AFM measurements demonstrated markedly different surface morphology evolution for the two blend systems, with pronounced needle-shaped crystallites formation observed in PTB7-Th:ZY-4Cl films after annealing at 100 °C. Nano-IR characterization identified these crystallites as predominantly PTB7-Th, indicating phase separation driven by thermal treatment. The combined optical and structural results reveal distinct annealing-induced changes in the blend. Finally, BHJ solar cells, based on PTB7-Th:PC70BM and PTB7-Th:ZY-4Cl active layers, were fabricated, and their photovoltaic response was demonstrated. Full article

Zinc (Zn) in excess is very toxic for plants and can limit agriculture. Carbon-based engineered nanomaterials with high electron mobility and electron-accepting capability may be essential for mitigating heavy metal stress. In the present study, the protective role of some fullerene C₆₀ derivatives (fullerenol [C₆₀(OH)_22–24] and the arginine C₆₀ [C₆₀(C₆H₁₃N₄O₂)₈H₈]) were tested for the first time against Zn toxicity in Cucumis sativus L. (cucumber). Plants were grown hydroponically at three concentrations of fullerenes (0, 2, and 10 mg L⁻¹) without or with 40 µM Zn for 17 days. Plant growth, leaf chlorosis, and nutritional imbalances in combination with a metabolomics approach were analyzed. The Zn-treated plants show chlorotic leaves, the retarded growth of shoots (−20%), and roots (−49%) and nutrient imbalance. Addition of fullerene C₆₀ derivatives suppressed loss in the dry biomass of leaves (15%) and roots (40%; fullerenol only) induced by high Zn. However, they did not alter leaf chlorophyll, shoot dry biomass, and elemental composition, including leaf Zn. Moreover, the Zn of xylem sup from roots remained unchanged by fullerenes. In an adsorption experiment, the amounts of Zn adsorbed by tested C₆₀ were below the detection limits. The addition of C₆₀ derivatives slightly changed the metabolite profiling in stressed plants. Nevertheless, in fullerene-treated plants, the abundance of some Zn-responsible metabolites tended to be altered in the opposite direction as compared with the metabolic responses to excessive Zn alone. There were several up-regulated metabolites protecting plants under oxidative stress. We speculate that fullerene C₆₀ derivatives have the ability to increase antioxidant non-enzyme activity at least, improving some growth parameters. However, fullerenes did not reduce Zn transport from the root to the shoots. We concluded that the low capacity of these compounds to buffer Zn in the root zone might limit the efficiency of fullerene derivatives against Zn toxicity. Our results provide new evidence for the crucial role of Zn–fullerene interactions in the amelioration of Zn toxicity in plants. Full article