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Regioregular poly(3-hexylthiophene-2,5-diyl)-modified C60–ethylenediamine adduct microparticles film and corresponding references were fabricated using a combination of liquid/liquid interfacial precipitation and spin-coating. The photoexcitation properties of these composite films were evaluated through fluorescence spectra, which suggest that the C60–ethylenediamine adduct microparticles film enhance the fluorescence of poly(3-hexylthiophene-2,5-diyl). Larger photocurrents were observed when using the composite film of poly(3-hexylthiophene-2,5-diyl) and C60–ethylenediamine adduct microparticles film compared to those obtained using poly(3-hexylthiophene-2,5-diyl) alone. [ABSTRACT FROM AUTHOR]

The paper presents a physicochemical study of the water-soluble adduct of C60 with l-arginine, including a quantum chemical determination of the stability of isomers, measurement of antiradical activity towards the ABTS radical, determination of the lipophilicity coefficient, particle size distribution in aqueous solutions and calculation of ζ-potentials. A separate part of the article is devoted to the study of the effect of the C60 adduct with l-arginine on DNA in in vitro experiments (determination of the binding constant using isothermal titration calorimetry, study of genotoxicity, DNA melting temperature, effect on DNA circular dichroism spectra). Data are also presented on the biodistribution of the C60 adduct with l-arginine in the organs and tissues of animals and its effect on clinical and biochemical blood parameters. The mutagenic effect of the C60 adduct with l-arginine was determined in vivo on a model of mice abnormal sperm heads. It was shown that the adduct is in a neutral state in physiological solution, has an affinity to both aqueous and lipid phases (logPow = 0.23), and forms a complex with DNA (Ka = 4.59 106 M −1), while it does not have cyto- and genotoxicity in vitro and mutagenicity in vivo. [ABSTRACT FROM AUTHOR]

Phosphorene and fullerene are representative two‐dimensional (2D) and zero‐dimensional (0D) nanomaterials respectively, constructing their heterodimensional hybrid not only complements their physiochemical properties but also extends their applications via synergistic interactions. This is however challenging because of their diversities in dimension and chemical reactivity, and theoretical studies predicted that it is improbable to directly bond C60 onto the surface of phosphorene due to their strong repulsion. Here, we develop a facile electrosynthesis method to synthesize the first phosphorene‐fullerene hybrid featuring fullerene surface bonding via P−C bonds. Few‐layer black phosphorus nanosheets (BPNSs) obtained from electrochemical exfoliation react with C602− dianion prepared by electroreduction of C60, fulfilling formation of the "improbable" phosphorene‐fullerene hybrid (BPNS‐s‐C60). Theoretical results reveal that the energy barrier for formation of [BPNS‐s‐C60]2− intermediate is significantly decreased by 1.88 eV, followed by an oxidization reaction to generate neutral BPNS‐s‐C60 hybrid. Surface bonding of C60 molecules not only improves significantly the ambient stability of BPNSs, but also boosts dramatically the visible light and near‐infrared (NIR) photocatalytic hydrogen evolution rates, reaching 1466 and 1039 μmol h−1 g−1 respectively, which are both the highest values among all reported BP‐based metal‐free photocatalysts. [ABSTRACT FROM AUTHOR]

Subphthalocyanines (SubPcs) are aromatic chromophores with a bowlshaped structure and outstanding optoelectronic properties. The cavity formed by a C3-symmetry trispyridyl-SubPc, Pd(II)-metalloorganic capsule has proved an optimal, shape-complementary space for the complexation of C60. Taking advantage of the intense green light absorption of the SubPc components of the capsule, and their ability to transfer energy/electrons from the excited state, our group has recently described the unprecedented use of SubPc cages as molecular photoreactors to perform photoredox-triggered addition of diphenylamine radicals over encapsulated C60. Unfortunately, the reaction could only be performed using stoichiometric amounts of the cage due to inhibition of the SubPc cavity by the addition compound. Here, we describe the preparation of a more flexible SubPc cage built with a related C1-symmetry trispyridyl-SubPc (C1-SubPc-cage), which could facilitate the exchange between the complexed addition compound and pristine fullerene, thus allowing to use it in catalytic amounts. After assessing the ability of C1-SubPc-cage to host C60, the addition of α-aminoalkyl radicals in the presence of the cage under green light irradiation was tested. Curiously, optimisation of the reaction conditions (using catalytic amounts of C1-SubPc-cage in diluted solutions) rendered a different reaction outcome, that is, a cyclopropanated fullerene, in remarkably high yields. [ABSTRACT FROM AUTHOR]

AbstractImmunoassays based on the specific antigen—antibody interactions are efficient tools to detect various compounds and estimate their content. Usually, these assays are implemented in water-saline media with composition close to physiological conditions. However, many substances are insoluble or cannot be molecularly dispersed in such media, which objectively creates problems when interacting in aquatic environments. Thus, obtaining immunoreactants and implementing immunoassays of these substances need special methodological solutions. Hydrophobicity of antigens as well as their limited ability to functionalization and conjugation are often overlooked when developing immunoassays for these compounds. The main key finding is the possibility to influence the behavior of hydrophobic compounds for immunoassays, which requires specific approaches summarized in the review. Using the examples of two groups of compounds—surfactants (alkyl- and bisphenols) and fullerenes, we systematized the existing knowledge and experience in the development of immunoassays. This review addresses the challenges of immunodetection of poorly soluble substances and proposes solutions such as the use of hydrotropes, other solubilization techniques, and alternative receptors (aptamers and molecularly imprinted polymers). [ABSTRACT FROM AUTHOR]

The recognition of the importance of nanostructures is mainly due to the development of nanotechnology. For further developments in materials sciences, a concept that integrates nanotechnology with material chemistry to fabricate functional materials has to be proposed. Nanoarchitectonics will carry out this task. In nanoarchitectonics, we architect functional material systems from nano-units (atoms, molecules, nanomaterials). The methodology is not specific to any particular material or application. It covers a wide range. Therefore, nanoarchitectonics can be thought of as the method for everything in materials science. As typical demonstrations for usages of nanoarchitectonics, this review paper presents our work on nanoarchitectonics for supercapacitors. We divide it into two categories with different approaches. The first is the development of carbon materials as supercapacitor electrode materials from biomass. The second category is preparing carbon materials using structures created by supramolecular assembly of fullerenes such as C60 and C70. By presenting examples using opposite starting materials, a complex natural material, and an ultimately simple molecule, we will demonstrate the versatility and breadth of possibilities of this approach. [ABSTRACT FROM AUTHOR]

The study delves into the relationship between symmetry groups and automorphism groups in polyhedral graphs, emphasizing their interconnected nature and their significance in understanding the symmetries and structural properties of fullerenes. It highlights the visual importance of symmetry and its applications in architecture, as well as the mathematical structure of the automorphism group, which captures all of the symmetries of a graph. The paper also discusses the significance of groups in Abstract Algebra and their relevance to understanding the behavior of mathematical systems. Overall, the findings offer an inclusive understanding of the relationship between symmetry groups and automorphism groups, paving the way for further research in this area. [ABSTRACT FROM AUTHOR]

Comprehensive Summary: Compounds with magnetic bistability is highly attractive for the construction of switches, thermal sensors, information‐storage media and memory devices. Herein, we report a crystalline fullerene radical anion salt [Na(THF)5]C60 (1), obtained by the reduction of C60 with Na in solution, which exhibits magnetic bistability accompanied with one magnetostructural transition, giving low temperature (LT), high temperature (HT) phases and a metastable phase. Fullerene radical anions (C60•‐) in the structure were found arranged into a three‐dimensional close‐packed honeycomb subnetwork with hollow channels occupied by complex cations [Na(THF)5]+ as spacers. The magnetic bistability is attributed to structural transitions as the LT−IT phase transition was associated with the orientational disorder of fullerene anions and the distortion of the complex cations [Na(THF)5]+ in the 3D packing of fullerene anions. [ABSTRACT FROM AUTHOR]

Coarse grained simulations were adopted to describe the encapsulation and dispersion of fullerene C$_{60}$ 60 by hexaoxyethylene dodecyl ether (C$_{12}$ 12E$_6$ 6) surfactants. The self-organised structures of C$_{12}$ 12E$_6$ 6 molecules in water were captured and the characteristics of micelles composed of different number of C$_{12}$ 12E$_6$ 6 molecules were analysed. We found that C$_{60}$ 60 molecules alone or in clusters can spontaneously translate into the hydrophobic core of micelles. One monomeric C$_{60}$ 60 can explore the hydrocarbon-chain region of the micelles with different sizes, and two different preferential locations of C$_{60}$ 60 are observed. The small C$_{60}$ 60 clusters can disaggregate after entering the micelle. Larger C$_{60}$ 60 clusters can penetrate into the micelle as solid-like nanoparticles, although they are partially disaggregated. When investigating the self-assembly of C$_{12}$ 12E$_6$ 6 surfactants and C$_{60}$ 60 molecules, we found that it is very difficult to disperse C$_{60}$ 60 in the micelle monomolecularly. At high molar ratio of C$_{12}$ 12E$_6$ 6/C$_{60}$ 60, colloidal nanoC$_{60}$ 60 aggregates form with C$_{12}$ 12E$_6$ 6 surfactants adsorbed on the surface. Our simulations provide an explanation for the different observations in fullerene solubilization in micellar solutions and give a guideline for further solubilization of pristine fullerene or small hydrophobic molecules with surfacant micelles, which is helpful for the design of new micelle-based delivery vehicles. [ABSTRACT FROM AUTHOR]

Fullerene derivatives are known radical scavengers and quenchers of reactive oxygen species and have been studied as promising antioxidative agents in biological systems, yet the correlation between the structural features and their efficiency has not been well understood. In this report, we synthesized eight representative water-soluble fullerene derivatives and compared their radical scavenging properties via electron paramagnetic resonance in solution and antioxidative capacity in the H2O2-treated RAW 264.7 macrophage cell model. Through this systematic study, we identified multiple key parameters contributing to their radical scavenging and antioxidative effects, including the number and identity of functional groups on the C60 cage, the size of aggregates, and their cellular uptake in RAW 264.7 cells. [ABSTRACT FROM AUTHOR]

The interactions between guanidine and silicon decorated fullerene or single walled carbon nanotube were examined for insight into the drug delivery approach. The calculations show that the chemical reactivity and interaction energies are strongly dependent on the interaction site of the guanidine molecule. Depending on the purpose, by determining the interaction sites, it is possible to use Si decorated fullerenes and single walled carbon nanotubes as selective drug delivery vehicles. The results will contribute to further searches on improving drug delivery platforms. [ABSTRACT FROM AUTHOR]

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]

There are a number of structurally different fullerene cages with the same number of carbon atoms. For example, 1812 fullerene isomers C60 are possible. To date, many methods for changing the structure of fullerenes (i.e., transformations) have been developed. In this paper, one formal possible transformation is considered. It consists in sequential changes of local sections of the fullerene surface by moving an octagonal defect. A program to demonstrate the transformation of fullerene-like surfaces is described. [ABSTRACT FROM AUTHOR]

In recent years, two-dimensional (2D) materials have been widely used for various applications due to their low cost, high charge carrier mobility, and tunable electronic structure. Here, in this study, we present the application of molybdenum disulfide (MoS2) used as a hole transport layer (HTL) material for fullerene (FA) and non-fullerene (NFA)-based organic photovoltaic (OPV) devices. A numerical simulation is carried out for these types of solar cells, and the SCAPS-1D software tool is used. Our study is specifically focused on the impact of thickness, the optimization of interface engineering, and the effect of high-temperature analysis to improve the output characteristics. The influence of interface defects between the HTL/active layer and the active layer/ETL (electron transport layer) is also contemplated. After optimization, the obtained power conversion efficiency (PCE) of these NFA- and FA-based devices is reported as 16.38% and 9.36%, respectively. A reflection coating study is also carried out to improve the power conversion efficiency of these devices. Here, the presented results demonstrate that molybdenum disulfide (MoS2) as a 2D material can be successfully used as an HTL material for high-efficiency OPV devices, both for fullerene (FA)- and non-fullerene (NFA)-based solar cells. [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]

Abstract In the present study, the regime of motion of fullerene molecules on graphene substrate in a specific temperature range is investigated. The potential energy of fullerene molecules is analyzed using classical molecular dynamics methods. Fullerene molecules C36, C50, C60, C76, C80, and C90 are selected due to spherical shapes of different sizes and good motion performance in previous studies. Analysis of the motion regime at different temperatures is one of the main objectives of this study. To achieve this aim, the translational and rotational movements of fullerene molecules are studied independently. In the first step of the investigation, Lennard-Jone's potential energy of fullerene molecules is calculated. Subsequently, the motion regime of different fullerenes is classified based on their displacement and diffusion coefficient. Findings indicate C60 is not appropriate in all conditions. However, C90 and C76 molecules are found to be appropriate candidates in most cases in different conditions. As far as a straight-line movement is considered, the deviation of fullerene molecules is compared by their angular velocities. Although C60 has a lower angular velocity due to its symmetrical shape, it may not move well due to its low diffusion coefficient. Overall, our study helps to understand the performance of different fullerene molecules on graphene substrate and find their possible applications, especially as wheels in nanomachine or nanocarrier structures.

The addition reaction of C60 with silylene 1, a silicon analog of carbene, yielded the corresponding bis-adduct 3. The structure of 3 was determined by single-crystal X-ray structure analysis, representing the first example of a crystal structure of a silirane (silacyclopropane) derivative of fullerenes. Electrochemical measurements confirmed that the redox potentials of 3 are shifted cathodically compared to those of the parent mono-adduct 2. Density functional theory (DFT) calculations provided the basis for the electronic properties of compound 3.

Developing advanced electrocatalysts is crucial for alkaline hydrogen evolution reaction (HER). A balance in adsorption energy for each reaction intermediate on the catalyst determines the overall catalytic rate. This balance is closely linked to the d‐band center, which is, in turn, controlled by the electronic structure of the active sites. Herein, C60 molecules with electron‐withdrawing properties and manganese (Mn) atoms with electron‐donating properties to drive charge redistribution on Ru active sites are strategically utilized. The synergistic and complementary effects of C60 and Mn regulate the d‐band centers of Ru sites to an optimal position, optimizing both the water adsorption and hydrogen desorption of the synthesized Ru catalysts. The constructed MnRu/C60‐3 catalyst exhibits a low overpotential of 8 mV at 10 mA cm−2, a large TOF value of 15.5 s−1, and a high mass activity of 2.39 A mg−1Ru at an overpotential of 100 mV in 1.0 m KOH. The anion exchange membrane water electrolyzer, assembled with MnRu/C60‐3 as the cathode, demonstrates excellent water electrolysis performance and high stability under industrial operational conditions. This work offers a fresh perspective on catalyst design principles by manipulating the d‐band centers of active sites using two complementary components. [ABSTRACT FROM AUTHOR]

Boron, the neighbor element to carbon in the periodic table, is characterized by unique electron deficiency that fosters multicenter delocalized bonding, contributing to its diverse chemistry. Unlike carbon cages (fullerenes), which preserve their structural integrity under endohedral or exohedral doping, larger boron cages (borospherenes) exhibit diverse structural configurations. These configurations can differ from those of pure boron cages and are stabilized by various metals through unique metal–boron bonding, resulting in a variety of metalloborospherenes. Due to boron's electron deficiency, metalloborospherenes exhibit fascinating chemical bonding patterns that vary with cluster size and the type of metal dopants. This review paper highlights recent advancements in metalloborospherene research, drawing comparisons with metallofullerenes, and focuses on the use of transition metals, lanthanides, and actinides as dopants across various cage dimensions. [ABSTRACT FROM AUTHOR]

Fullerenes and their derivatives have great potential for use as materials for medicine and biology. Fullerenes can enter into various reactions due to the presence of double bonds in their structure; it has also been repeatedly noted in the literature that the molecules have antiradical activity, biocompatibility, the ability to pass through biobarriers and immobilize various active molecules. In this work, a water-soluble adduct of C60 fullerene with glycine was synthesized, its physicochemical properties, biocompatibility were studied, and a protective effects toward collagen photodegradation as well as in the model reaction of human serum albumin glycation was shown. [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]

This study explores the synthesis, structural characterization, and host‐guest interactions of heteroatom bridged nanobelts, focusing on a cyclothianthrene nanobelt and a fused nanobelt incorporating thianthrene and phenoxathiin. Utilizing a cyclization‐followed‐by‐bridging synthetic approach, both molecular belts were successfully synthesized, and their structures confirmed through NMR and MALDI‐TOF‐MS analysis. Crystallographic studies revealed that the cyclothianthrene nanobelt adopts an octagonal column‐like conformation, while the hybrid belt forms an oval tub‐shaped shape, both exhibiting distinct assembly motifs. The host‐guest chemistry of these nanobelts was investigated with fullerenes (C60, C70, and PC61BM). The cyclothianthrene belt showed no interaction with these fullerenes, whereas the other belt demonstrated adaptive binding capabilities, forming stable complexes with C60 and C70 through π–π interactions and C−H⋅⋅⋅S hydrogen bonds. The binding constants indicated that the hybrid belt has a stronger affinity for C70 due to better size complementarity. Additionally, its interaction with PC61BM showcased a specific 1 : 1 binding mode despite exhibiting a smaller binding constant. This study underscores the impact of heteroatom incorporation on the structural and functional properties of nanobelts, offering insights for future molecular design strategies. [ABSTRACT FROM AUTHOR]

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

Molecules with curved architecture can exhibit unique optoelectronic properties due to the concave‐convex π‐surface. However, synthesizing negatively curved saddle‐shaped aromatic systems has been challenging due to the internal structural strain. Herein, we report the facile synthesis of two polyhexagonal molecular systems, 1 and 2, with saddle shape geometry by judiciously varying the aromatic moiety, avoiding the harsh synthetic methods as that of heptagonal aromatic saddle systems. The unique geometry preferences of B, N, and S furnish suitable curvature to the molecules, featuring saddle shape. The saddle geometry also enables them to interact with fullerene C60, and the supramolecular interactions of fullerene C60 with 1 and 2 modify their optoelectronic properties. Crystal structure analysis reveals that 1, with a small π‐surface, forms a double columnar array of fullerenes in the solid state. In contrast, 2 with a large π‐surface produces a supramolecular capsule entrapping two discrete fullerenes. The intermolecular interactions between B, N, S, and the aryl‐π surface of the host and C60 guest are the stabilizing factors for creating these supramolecular structures. Comprehensive computational, optical, and Raman spectroscopic studies establish the charge transfer interactions between B−N doped heterocycle host and fullerene C60 guest. [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]

Molecules with curved architecture can exhibit unique optoelectronic properties due to the concave‐convex π‐surface. However, synthesizing negatively curved saddle‐shaped aromatic systems has been challenging due to the internal structural strain. Herein, we report the facile synthesis of two polyhexagonal molecular systems, 1 and 2, with saddle shape geometry by judiciously varying the aromatic moiety, avoiding the harsh synthetic methods as that of heptagonal aromatic saddle systems. The unique geometry preferences of B, N, and S furnish suitable curvature to the molecules, featuring saddle shape. The saddle geometry also enables them to interact with fullerene C60, and the supramolecular interactions of fullerene C60 with 1 and 2 modify their optoelectronic properties. Crystal structure analysis reveals that 1, with a small π‐surface, forms a double columnar array of fullerenes in the solid state. In contrast, 2 with a large π‐surface produces a supramolecular capsule entrapping two discrete fullerenes. The intermolecular interactions between B, N, S, and the aryl‐π surface of the host and C60 guest are the stabilizing factors for creating these supramolecular structures. Comprehensive computational, optical, and Raman spectroscopic studies establish the charge transfer interactions between B−N doped heterocycle host and fullerene C60 guest. [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]

Fullerene-based amphiphiles are new types of monomers that form self-assemblies with profound applications. The conical fullerene amphiphiles (CFAs) have attracted attention for their uniquely self-assembled structures and have opened up a new field for amphiphile research. The CFAs and CFAs with different substances embedded in cavities are designed and their self-assembly behaviors are investigated using molecular dynamics (MD) simulations. The surface and internal structures of the micelles are analyzed from various perspectives, including micelle size, shape, and solvent-accessible surface area (SASA). The systems studied are all oblate micelles. In comparison, embedding Cl− or embedding Na+ in the cavities results in larger micelles and a larger deviation from the spherical shape. Two typical configurations of fullerene surfactant micelles, quadrilateral plane and tetrahedral structure, are presented. The dipole moments of the fullerene molecules are also calculated, and the results show that the embedded negatively charged Cl− leads to a decrease in the polarity of the pure fullerene molecules, while the embedded positively charged Na+ leads to an increase. [ABSTRACT FROM AUTHOR]

The use of targeted drug delivery systems, including those based on selective absorption by certain receptors on the surface of the target cell, can lead to a decrease in the minimum effective dose and the accompanying toxicity of the drug, as well as an increase in therapeutic efficacy. A fullerene C60 conjugate (FA-PVP-C60) with polyvinylpyrrolidone (PVP) as a biocompatible spacer and folic acid (FA) as a targeting ligand for tumor cells with increased expression of folate receptors (FR) was obtained. Using 13C NMR spectroscopy, FT-IR, UV-Vis spectrometry, fluorometry and thermal analysis, the formation of the conjugate was confirmed and the nature of the binding of its components was established. The average particle sizes of the conjugate in aqueous solutions and cell culture medium were determined using dynamic light scattering (DLS) and nanoparticle tracking analysis (NTA). The FA-PVP-C60 showed antiradical activity against •DPPH, •OH and O2•−, but at the same time, it was shown to generate 1O2. It was found that the conjugate in the studied concentration range (up to 200 μg/mL) is non-toxic in vitro and does not affect the cell cycle. To confirm the ability of the conjugate to selectively accumulate through folate-mediated endocytosis, its uptake into cells was analyzed by flow cytometry and confocal microscopy. It was shown that the conjugate is less absorbed by A549 cells with low FR expression than by HeLa, which has a high level of expression of this receptor. [ABSTRACT FROM AUTHOR]

BODIPY based molecules functionalized with water soluble moieties have been developed and recognized as liable triplet photosensitizers for phototherapeutic applications. In this work, we have prepared BODIPY analogues with dicarboxylic acid groups and bearing iodine or fullerene moieties for efficient intersystem crossing which display far‐red absorption band and high singlet oxygen production both in organic and aqueous media. In this perspective by using similar design the effect of the halogenation of the dyes versus spin converter on the skeleton were compared. The structures of the synthesized BODIPYs and BODIPY‐C60 (6–10) were elucidated by mass, 1H and 13C NMR spectroscopic techniques. Photophysical and photochemical properties of the compounds were examined using UV‐Vis. absorption and fluorescence emission spectrophotometers. The absorption intensities of the trap molecules (DPBF and ADBA) reduced because of singlet oxygen generation in the media. This study may provide useful infrastructure to elucidate the relationship between the use of fullerene (9) or iodine (10) where singlet oxygen quantum yield of 9 and 10 are determined as 0.87 and 0.97 respectively. [ABSTRACT FROM AUTHOR]

A small molecule electrolyte (SME) based on the iodide ion (FN-NDI-I) was synthesized for organic solar cells as interlayers based on fullerene and non-fullerene systems. The utilization of ITO/ZnO/SME enhances the PCE of the fullerene-based device, with an increase observed from 8.63% (pristine ZnO) to 9.06%. In the non-fullerene case, the PCE of the device based on pristine ITO/ZnO reaches 14.9%. However, due to leakage current, the performance of the device using the ITO/ZnO/SME interlayer decreases to 11.5%. When ITO/SME is employed, the device attains a PCE of 14.5%, which closely approximates the performance of the non-fullerene device based on ITO/ZnO. [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]

To utilize the radical scavenging property of fullerene (C60), hydrophilic poly(ethylene glycol) (PEG) was chemically attached by Cu(I)-catalyzed azide-alkyne cycloaddition (CuAAC). The resulting C60-PEG derivatives were soluble in methanol when the molecular weight of PEG was 5,000. The antioxidative activity was evaluated for the alcohol-soluble C60 derivative. The C60-PEG has sufficient antioxidative activity with the β-carotene-attributed chromaticity of 76% for the C60-PEG derivative (9.96 mM). Further chemical modification will produce water-soluble fullerenes with higher antioxidative activities. [ABSTRACT FROM AUTHOR]

This study focuses on synthesizing ultrafine platinum nanoparticles (Pt/C60-E) by irradiating a mixture of C60 and K2[PtCl4] with ethylene glycol (EG) as the reducing agent. The process utilizes near-ultraviolet (UV) light at a wavelength of 395 nm, along with visible light at 450 and 650 nm. The composition and morphology of the Pt/C60 catalyst were investigated using characterization techniques including X-ray diffraction (XRD), Fourier transform infrared spectroscopy (FT-IR), X-ray photoelectron spectroscopy (XPS), and high-resolution transmission electron microscopy (HR-TEM). The results revealed a well-dispersed distribution of Pt nanoparticles on the C60 surface, with an average particle size of about 2.6 nm. In the catalytic reduction experiments of p-NP, the Pt/C60-E3 catalyst, prepared under near-ultraviolet irradiation (395 nm), exhibited superior catalytic activity, with a rate constant (k) of 0.12 min-1. Furthermore, in the catalyst cycling experiments, the catalysts remained highly active even after multiple cycles, demonstrating the effectiveness of the photochemical method in synthesizing precursor Pt catalysts. [ABSTRACT FROM AUTHOR]

The reactions of cage‐opened C60 derivatives with aromatic diamines are known to cause an orifice‐enlargement in association with incorporating extended π‐systems. The present work focuses on 1,2‐, 2,3‐, and 1,8‐diaminonaphthalenes for the synthesis of a series of naphthalene‐fused fullerene derivatives. For the former two, orifice enlargement proceeded by cleaving two C=C bonds to afford an opening with a ring‐atom count of 20, in which the naphthalene moiety was fused by a pyrazine ring. For the reaction with 1,8‐diaminonaphthalene, only one C=C bond was cleaved to give a 17‐membered‐ring opening where the diaminonaphthalene moiety was fused by a pyrimidine ring. [ABSTRACT FROM AUTHOR]

Nanofibers are extremely thin fibers produced from materials such as carbon, polymers, ceramics, and metals with diameters in the nanometer range that gained significant interest due to their unique properties. Carbon nanotubes, which could be considered the most popular fibers in the nanoscale, have gained widespread recognition primarily due to their remarkable strength derived from their cylindrical hexagonal lattice formed by carbon covalent bonds. Here, a new family of carbon nanofibers is proposed, arising from the combination of the tubular hexagonal configuration of carbon nanotubes and the spherical nanostructure of carbon fullerenes. These novel nanofibers, hereafter named carbon nanotuballs, are expected to demonstrate new advantaged characteristics such as better cross-section properties, enhanced interfacial interactions, and other unique physical attributes when used as fillers within other phases. Some preliminary theoretical investigations based on molecular dynamics are provided here to test the structural stability and mechanical behaviour of some single-walled carbon nanotuballs.

The recognition of the importance of nanostructures is mainly due to the development of nanotechnology. For further developments in materials sciences, a concept that integrates nanotechnology with material chemistry to fabricate functional materials has to be proposed. Nanoarchitectonics will carry out this task. In nanoarchitectonics, we architect functional material systems from nano-units (atoms, molecules, nanomaterials). The methodology is not specific to any particular material or application. It covers a wide range. Therefore, nanoarchitectonics can be thought of as the method for everything in materials science. As typical demonstrations for usages of nanoarchitectonics, this review paper presents our work on nanoarchitectonics for supercapacitors. We divide it into two categories with different approaches. The first is the development of carbon materials as supercapacitor electrode materials from biomass. The second category is preparing carbon materials using structures created by supramolecular assembly of fullerenes such as C60 and C70. By presenting examples using opposite starting materials, a complex natural material, and an ultimately simple molecule, we will demonstrate the versatility and breadth of possibilities of this approach.

This state-of-the art review is designed to state the competence of fullerene nanostructures in optoelectronic devices. Fullerene molecules own valuable structural, electronic, optical, electrical, and physical properties to be employed in optoelectronics device sector. Especially, modification of fullerene nanostructures and nanocomposite formation led to high performance light emitting diodes, optical sensors, and photovoltaics systems. Combination of conjugated polymers/molecules with fullerene has found to further enhance performance efficacy towards these devices. In nanocomposite form, fullerene molecules have been known to develop conjugation with conducting polymers for better charge, hole, or electron transference leading to device performance assistances. Consequently, conjugated polymers like poly(3-hexylthiophene), poly(3,4-ethylenedioxythiophene), poly(3-hexylthiophene-2,5-diyl), polystyrene sulfonate, polycyclopenta-dithiophene-benzothiadiazole, poly(2-methoxy-5-(2′-ethylhexyloxy)-1,4-phenylenevinylene), 4,4′-bis[(p-trichlorosilylpropylphenyl)phenylamino] biphenyl, etc. reinforced with fullerene have been utilized. Polymers with grafted fullerenes such as [6,6]-phenyl C61-butyric acid methyl ester and [6,6]-phenyl-C61-butyric acid hexyl ester and reinforced fullerene have also been recognized. In addition, non-conducting polymers like poly(methyl methacrylate) nanocomposite with fullerene was exploited. Mostly, fullerene C60 and C70 have been preferred as nanofiller in optoelectronic assemblies. Effectiveness of fullerene nanomaterials has been observed for luminescent light emitting diodes, solar cells (bulk heterojunction/polymer/perovskite), and optical sensors (photo-/organic/bacterial sensing). Nevertheless, fullerene nanocomposite designs need to be comprehensively investigated for better device performance by overcoming underlying working mechanism, fabrication, and performance challenges in related fields.