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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]

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]

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]

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.

[Display omitted] Ti-based Metal–organic frameworks (Ti-MOF) have been extensively investigated for producing hydrogen via solar water splitting, while their intrinsic activities are still retarded by the poor performance of photocarriers separation and utilization. Herein, a donor-acceptor (D-A) supramolecular photocatalyst is successfully constructed via encapsulating fullerene (C 60) into MIL-125-NH 2 and meanwhile depositing individual Pt atoms as cocatalyst. The as-prepared C 60 @MIL-125-NH 2 -Pt exhibits remarkable activity in photocatalytic water splitting, with a H 2 formation rate of 1180 μmol g−1 h−1, which is ∼ 12 times higher than that of the pristine MIL-125-NH 2. Further investigations indicate that the host-guest interactions between C 60 and MIL-125-NH 2 strengthen the built-in electric field, which greatly facilitates the separation and migration of photogenerated charge carriers. In addition, the cocatalyst of individual Pt atoms not only further promotes the separation and transport of carriers but also enhances the contact between water and the catalyst. All of these factors directly contribute to the superior activity of C 60 @MIL-125-NH 2 -Pt. This work provides a new perspective for constructing D-A supramolecular photocatalysts for enhanced charge separation and making full use of photoelectrons to realize efficient hydrogen production. [ABSTRACT FROM AUTHOR]

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.

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]

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]

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]

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.

With the aim of developing biocompatible and water-soluble C60 derivatives, three types of C60–peptide conjugates consisting of hydrophilic oligopeptide anchors (oligo-Lys, oligo-Glu, and oligo-Arg) were synthesized. A previously reported Prato reaction adduct of a biscarboxylic acid-substituted C60 derivative was subjected to a solid phase synthesis for amide formation with N-terminal amines of peptides on resin to successfully provide C60–peptide conjugates with one C60 and two peptide anchors as water-soluble moieties. Among three C60–peptide conjugates prepared, C60–oligo-Lys was soluble in water at neutral pH, and C60–oligo-Glu was soluble in buffer with a higher pH value, but C60–oligo-Arg was insoluble in water and most other solvents. C60–oligo-Lys and C60–oligo-Glu were characterized by 1H and 13C NMR. Photoinduced 1O2 generation was observed in the most soluble C60–oligo-Lys conjugate under visible light irradiation (527 nm) to show the potential of this highly water-soluble molecule in biological systems, for example, as a photosensitizer in photodynamic therapy.

Lithium ion-endohedral fullerene (Li+@C60), a member of the burgeoning family of ion-endohedral fullerenes, holds substantial promise for diverse applications owing to its distinctive ionic properties. Despite the high demand for precise property tuning through chemical modification, there have been only a few reports detailing synthetic protocols for the derivatization of this novel material. In this study, we report the synthesis of Li+@C60 derivatives via the thermal [2 + 2] cycloaddition reaction of styrene derivatives, achieving significantly higher yields of monofunctionalized Li+@C60 compared to previously reported reactions. Furthermore, by combining experimental and theoretical approaches, we clarified the range of applicable substrates for the thermal [2 + 2] cycloaddition of Li+@C60, highlighting the expanded scope of this straightforward and selective functionalization method.

The burn rate of composite rocket propellants serves as a critical ballistic parameter in the construction of a rocket engine. Due to their large surface areas, carbon-based materials such as carbon nanotubes, graphene, and fullerene have demonstrated promising results as burn rate modifiers (BRMs) for propellants. Unlike their inorganic counterparts, these materials, being combustible, contribute to energy output besides enhancing the burn rate. This study reported a ferrocene-fullerene dyad as a BRM prepared through the thermal decomposition of ammonium perchlorate (AP) in composite solid propellants. By incorporating 0.6 wt% of the dyad, the burn rate of the prepared propellants increased by 70%, accompanied by a rise in their calorific value.

ABSTRACTThis paper reviews our current understanding of how fullerene molecules interact with biological membranes. First, we discuss how fullerenes permeate into biological membranes. Next, the putative mechanisms of fullerene aggregation and dispersion within lipid bilayers are discussed along with their potential toxic effect on biological membranes. Finally, current trends in the study of fullerene-membrane interactions are highlighted as well as future challenges that need to be overcome to further advance the field.

The administration of magnetic resonance imaging (MRI) contrast agents (CAs) has been conducted since 1988 by clinicians to enhance the clarity and interpretability of MR images. CAs based on gadolinium chelates are the clinical standard used worldwide for the diagnosis of various pathologies, such as the detection of brain lesions, the visualization of blood vessels, and the assessment of soft tissue disorders. However, due to ongoing concerns associated with the safety of gadolinium-based contrast agents, considerable efforts have been directed towards developing contrast agents with better relaxivities, reduced toxicity, and eventually combined therapeutic modalities. In this context, grafting (or encapsulating) paramagnetic metals or chelates onto (within) carbon-based nanoparticles is a straightforward approach enabling the production of contrast agents with high relaxivities while providing extensive tuneability regarding the functionalization of the nanoparticles. Here, we provide an overview of the parameters defining the efficacy of lanthanide-based contrast agents and the subsequent developments in the field of nanoparticular-based contrast agents incorporating paramagnetic species. [ABSTRACT FROM AUTHOR]

Carbon materials derived from fullerene are reported recently with unique structures and properties. However, only micrometer size samples can be obtained that limits the studying and exploration for membrane applications. Here, the preparation of a centimeter‐size nanoporous amorphous carbon monolayer is reported by rapid pyrolyzing a Langmuir–Blodgett film of fullerene. The sample is fully characterized and the results indicate that the amorphous carbon monolayer derived from fullerene is metastable and insulating. The ionic transmembrane transport study demonstrates that the membrane is porous and cation selective with a selectivity of 26%. This work provides new insights into the controlled synthesis of large‐size metastable amorphous carbon monolayer. [ABSTRACT FROM AUTHOR]

In the case of certain chemical compounds, especially organic ones, electrons can be delocalized between different atoms within the molecule. These resulting bonds, known as resonance bonds, pose a challenge not only in theoretical descriptions of the studied system but also present difficulties in simulating such systems using molecular dynamics methods. In computer simulations of such systems, it is often common practice to use fractional bonds as an averaged value across equivalent structures, known as a resonance hybrid. This paper presents the results of the analysis of five forms of C60 fullerene polymorphs: one with all bonds being resonance, three with all bonds being integer (singles and doubles in different configurations), one with the majority of bonds being integer (singles and doubles), and ten bonds (within two opposite pentagons) valued at one and a half. The analysis involved the Shannon entropy value for bond length distributions and the eigenfrequency of intrinsic vibrations (first vibrational mode), reflecting the stiffness of the entire structure. The maps of the electrostatic potential distribution around the investigated structures are presented and the dipole moment was estimated. Introducing asymmetry in bond redistribution by incorporating mixed bonds (integer and partial), in contrast to variants with equivalent bonds, resulted in a significant change in the examined observables. [ABSTRACT FROM AUTHOR]

The burn rate of composite rocket propellants serves as a critical ballistic parameter in the construction of a rocket engine. Due to their large surface areas, carbon-based materials such as carbon nanotubes, graphene, and fullerene have demonstrated promising results as burn rate modifiers (BRMs) for propellants. Unlike their inorganic counterparts, these materials, being combustible, contribute to energy output besides enhancing the burn rate. This study reported a ferrocene-fullerene dyad as a BRM prepared through the thermal decomposition of ammonium perchlorate (AP) in composite solid propellants. By incorporating 0.6 wt% of the dyad, the burn rate of the prepared propellants increased by 70%, accompanied by a rise in their calorific value. [ABSTRACT FROM AUTHOR]

Thin‐walled polystyrene (PS) spheres are needed for preparing the targets in the inertial confined fusion (ICF). To prevent the occurrence of craze and crack in the fabrication of the spheres, a noncovalent interaction route is developed to improve the mechanical properties of thin‐walled polystyrene spheres based on a fullerene derivative, reducing the craze and crack yield. The introduction of phenyl‐C61‐butyric acid methyl ester (PCBM) into PS spheres not only improves the thermal stability, but also reduces the craze and crack yield, probably to the π–π interaction between PCBM and PS and the hydrophobicity of PCBM. The sphericity and surface finishing of the spheres also increase at the same time. Mechanism of how the PCBM improve the quality of the spheres is also discussed. Highlights: A noncovalent interaction route to improve properties of PS spheres is proposed.PS/PCBM spheres with good quality are successfully designed and fabricated.Mechanisms of how the PCBM improve properties of PS spheres are also discussed. [ABSTRACT FROM AUTHOR]

Carbon fibers have been technically applied in high performance materials and industrial scale applications. Importantly, carbon fiber reinforced composite materials have found applications in aerospace industries. These properties of carbon fiber reinforced composites depend upon the carbon fiber features such as length, orientation, surface properties, adhesion with matrices, etc. To improve the surface properties of carbon fibers and adhesion and interactions with polymers, fiber modification has been suggested as an efficient approach. Carbon nanoparticle or nanocarbon functionalized carbon fibers have been manufactured using various facile physical and chemical approaches such as electrospraying, electrophoretic deposition, chemical vapor deposition, etc. Consequently, the modified carbon fibers have nanocarbon nanoparticles such as graphene, carbon nanotube, nanodiamond, fullerene, and other nanocarbons deposited on the fiber surface. These nanocarbon nanoparticles have fine capability to improve interfacial linking of carbon fibers with the polymer matrices. The chemical vapor deposition has been adopted for uniform deposition of nanocarbon on carbon fibers and chemical methods involving physical or chemical modification have also been frequently used. The resulting advanced epoxy/carbon fiber/nanocarbon composites revealed improved tensile and physical profiles. This review basically aims manufacturing and technical aspects of polymer/fiber/nanofiller nanocomposites toward the development of high performance structures. The resulting morphology, strength, modulus, toughness, thermal stability, and other physical features of the nanocarbon functionalized carbon fibers have been enhanced. In addition, the fabricated polymer/fiber/nanofiller nanocomposites have fine interfacial adhesion, matrix-nanofiller-filler compatibility, and other characteristics. The application areas of these nanomaterials have been found wide ranging including the strengthened engineering structures, supercapacitors, shape memory materials, and several others. [ABSTRACT FROM AUTHOR]

Dry lubricants used in highly loaded rolling bearings are in the focus of current research. In previous studies, graphene platelets applied as dry lubricants on the surfaces of angular contact ball bearings demonstrated superior properties. These specific bearings, experiencing both rolling and spinning motion, create more severe conditions for dry lubricants. To gain deeper insights into the lubrication effects, micro-tribological studies were carried out on the respective film formation and running behavior effects. In the tests, a fixed steel ball slid against an oscillating counterpart under a defined load. During the measurements, the applied load and tangential forces on the ball were recorded to calculate the friction. Comparative investigations included nano-graphite particles and fullerene as dry lubricants, in addition to graphene platelets of various staple thicknesses. To increase the adhesion of the films to the surfaces, a pre-rolling process was implemented. Afterwards, the friction on the compressed films was measured. The results indicate that the pre-rolling process effectively reduces the friction of the system. After testing, the surfaces underwent analysis using laser scanning microscopy to assess the formed films, wear, and material transfer. It has been demonstrated that the pre-rolling process leads to the formation of a very thin compacted film with surface protective properties. With the ball as a counterpart, the graphene platelets generate a transfer film on the contacting surface. [ABSTRACT FROM AUTHOR]

Background: Fullerenes C60 shows great potential for drug transport. C60 generates large amounts of singlet oxygen upon photoexcitation, which has a significant inhibitory effect on tumor cells, so the photosensitive properties of C60 were exploited for photodynamic therapy of tumors by laser irradiation. Methods: In this study, C60-NH2 was functionalized by introducing amino acids on the surface of C60, coupled with 5-FU to obtain C60 amino acid-derived drugs (C60AF, C60GF, C60LF), and activated photosensitive drugs (C60AFL, C60GFL, C60LFL) were obtained by laser irradiation. The C60 nano-photosensitive drugs were characterized in various ways, and the efficacy and safety of C60 nano-photosensitive drugs were verified by cellular experiments and animal experiments. Bioinformatics methods and cellular experiments were used to confirm the photosensitive drug targets and verify the therapeutic targets with C60AF. Results: Photosensitised tumor-targeted drug delivery effectively crosses cell membranes, leads to more apoptotic cell death, and provides higher anti-tumor efficacy and safety in vitro and in vivo colorectal cancer pharmacodynamic assays compared to free 5-FU.C60 photosensitized drug promotes tumor killing by inhibiting the colorectal cancer FLOR1 tumor protein target, with no significant toxic effects on normal organs. Conclusion: C60 photosensitized drug delivery systems are expected to improve efficacy and reduce side effects in the future treatment of colorectal cancer. Further and better development and design of drugs and vectors for colorectal cancer therapy.

The effect of different contents of fullerene on the properties of polyurethane resins (PUs), including rheology and thermal properties, was investigated. Polyurethane resins were prepared through polyaddition reactions using different isocyanate monomers such as isophorone diisocyanate (IPDI), methylene diphenyl diisocyanate (MDI), hexamethylene diisocyanate (HDI), and different polyols, such as poly(oxytetramethylene) glycol (PTMG), the triol trade name FA-703, and polypropylene glycols (PPG), at an NCO/OH ratio 0.94 and a temperature of 100 °C. IR spectroscopy was used to control the polymerization of PUs through the shifting of NCO peaks. The results showed that the rheology and thermal properties of the prepared PU resins depend on the type of isocyanates and fullerene used. Based on the type of isocyanates, the PU resin prepared by MDI has the highest viscosity and thermal stability compared to the other isocyanates investigated. On the other hand, the PU resins prepared by IPDI mixed with fullerene had the highest viscosity and thermal stability. However, the initial decomposition temperature (T onset) of the PUs decreased with the addition of fullerene without affecting the maximum decomposition temperature (PDTmax) of the PU resin.

As an important intermediate for dual carbon targets, catalytic CO oxidation under mild conditions has received sufficient attention, as the reaction mechanism is directly related to the type of employed catalyst. High performance computing is performed with density functional theory to elucidate the mechanism of CO oxidation catalyzed by sulfur doped fullerene (C60-xSx (x = 1 ∼ 3)). The total activation energy for the first CO oxidation on C59S, C58S2, and C57S3 increases gradually, as implies that the CO oxidation on C59S should be easier than those on the other two dopants. Distinct electrons (0.852 e and 1.479 e) are transferred to oxygen atoms (O2) from C59S with the adsorption of O2 and CO. There is no synergistic effect for the doping S atoms. All elementary reactions on C59S are exothermic processes. This means that C59S is a potential material for addressing environmental protection issues and H2 purification for fuel cell applications.

Fullerene dimerization inside a peapod is analyzed at DFT level by characterizing the stationary points and deriving the energy profile of the initial and reversible process named phase 1. We find that the barriers for the radical cation mechanism are significantly lower than those found for the neutral pathway. The peapod is mainly providing one-dimensional confinement for the reaction to take place in a more efficient way. Car–Parrinello metadynamics simulations provide hints on structures for the initial steps of the irreversible phase 2 where bond formation and breaking lead to important structural reorganizations within the coalescence process.

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.

Carbon-based metal-free nanomaterials are promising alternatives to precious metals as electrocatalysts of key energy storage and conversion technologies. Of paramount significance are the establishment of design principles by understanding the catalytic mechanisms and identifying the active sites. Distinct from sp2-conjugated graphene and carbon nanotube, fullerene possesses unique characteristics that are growingly being discovered and exploited by the electrocatalysis community. For instance, the well-defined atomic and molecular structures, the good electron affinity to tune the electronic structures of other substances, the intermolecular self-assembly into superlattices, and the on-demand chemical modification have endowed fullerene with incomparable advantages as electrocatalysts that are otherwise not applicable to other carbon materials. As increasing studies are being reported on this intriguing topic, it is necessary to provide a state-of-the-art overview of the recent progress. This review takes such an initiative by summarizing the promises and challenges in the electrocatalytic applications of fullerene and its derivatives. The content is structured according to the composition and structure of fullerene, including intact fullerene (e.g., fullerene composite and superlattices) and fullerene derivatives (e.g., doped, endohedral, and disintegrated fullerene). The synthesis, characterization, catalytic mechanisms, and deficiencies of these fullerene-based materials are explicitly elaborated. We conclude it by sharing our perspectives on the key aspects that future efforts shall consider.

Zinc dithiophosphate (ZnDTP) is used in lubricating oils as an antioxidant. However, its use has been discouraged because it contains phosphorus, which has a high environmental burden. Thus, a new multifunctional additive is required, and fullerenes are attracting attention for this purpose. Although it is known that fullerenes prevent oxidation, their antioxidant performance compared to conventional lubricant antioxidants has not been evaluated, nor has their antioxidant mechanism been elucidated. In this study, we evaluated the oxidation stability of fullerenes and conventional lubricant antioxidants. In addition, model radicals were reacted with fullerenes and conventional lubricant antioxidants in oil to determine the number of radicals captured per molecule. It was shown that fullerenes can capture about five radicals per molecule in oil, which is more than can conventional lubricant antioxidants. Furthermore, it was found that the radical scavenging effect of fullerenes is correlated with the number of dissolved fullerenes.

Density functional theory calculations were performed to study the interactions between the host material Si-doped fullerene and the drug molecules paracetamol, a pain and fever reducer, and hydroxyurea, a drug for leukemic treatment. All atoms were relaxed so that the atomic force was less than 5.0 × 10−3 eV/Å. Structural and electronic properties, such as adsorption energy, formation energy, and charge transfer, were calculated. Results showed that Si-doped fullerene had more negative adsorption energy and lower formation energy than undoped fullerene, indicating that drug molecules could be chemisorbed in Si-doped fullerene. These results contribute to the future drug delivery application.

The preparation, purification and application of fullerene were reviewed. The advantages and disadvantages of the preparation and purification methods of fullerene were compared by analyzing the factors such as yield and cost. The application status of fullerene materials in lubrication, catalysis, biomedicine and other fields were summarized. It was also pointed out that the preparation and purification methods of fullerene should be further optimized and improved in the direction of low cost and high yield. At the same time, it was supposed to strengthen the theoretical research on the reaction mechanism of fullerene application in order to develop fullerene materials from the perspective of design.

Perovskite Solar Cells (PSCs) have managed to significantly capture attention by achieving efficiency values of 25.6% in a remarkably short period of around ten years. Each layer within the device plays a crucial role in the overall device efficiency when it comes to PSC production. PC61BM, a derivative of fullerene, is one of the most commonly used electron-transport layers (ETLs) in inverted-type PSCs. In this study, the improvement of the ETL was aimed by incorporating C60 into PC61BM, and the effects of the doped ETL on MAPbI3-based inverted-type PSCs were investigated. For inverted type PSCs which are fabricated under high humidity (40-60%) and room conditions (~25 °C), the power conversion efficiencies (PCEs) have boosted from 11.54% (for undoped PC61BM) to 13.40% (for C60-doped PC61BM). To comprehend the sources of improvement in the fabricated devices, a series of characterizations were carried out, including Current Density-Voltage (J-V), Hysteresis Factor (HF), Scanning Electron Microscope (SEM), and Atomic Force Microscope (AFM) measurements.

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.

editorial

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]

The next step in nanotechnology is to establish a methodology to assemble new functional materials based on the knowledge of nanotechnology. This task is undertaken by nanoarchitectonics. In nanoarchitectonics, we architect functional material systems from nanounits such as atoms, molecules, and nanomaterials. In terms of the hierarchy of the structure and the harmonization of the function, the material created by nanoarchitectonics has similar characteristics to the organization of the functional structure in biosystems. Looking at actual biofunctional systems, dynamic properties and interfacial environments are key. In other words, nanoarchitectonics at dynamic interfaces is important for the production of bio-like highly functional materials systems. In this review paper, nanoarchitectonics at dynamic interfaces will be discussed, looking at recent typical examples. In particular, the basic topics of "molecular manipulation, arrangement, and assembly" and "material production" will be discussed in the first two sections. Then, in the following section, "fullerene assembly: from zero-dimensional unit to advanced materials", we will discuss how various functional structures can be created from the very basic nanounit, the fullerene. The above examples demonstrate the versatile possibilities of architectonics at dynamic interfaces. In the last section, these tendencies will be summarized, and future directions will be discussed. [ABSTRACT FROM AUTHOR]

The research investigated the performances of pristine and Si-doped fullerenes (C20 and SiC19) as an adsorbent and sensor for the removal and detection of methyl paraben (MP) using density functional theory computations. The results indicated that MP interaction with C20 is experimentally impossible, endothermic, and non-spontaneous, suggesting that C20 is not an effective adsorbent for the removal of MP. On the other hand, MP adsorption on the surface of SiC19 is experimentally feasible, exothermic, spontaneous, and thermodynamically reversible, indicating that SiC19 could be a potential adsorbent for the removal of MP. The study also scrutinized the effects of water as the solvent and changing temperature on the thermodynamic parameters. The findings revealed that both parameters do not have any meaningful effects on the interactions in the case of both adsorbents. Additionally, the Frontier Molecular Orbital (FMO) analysis showed that SiC19 is more conductive than C20. Moreover, the bandgap of C20 did not experience significant changes during the adsorption process, while the bandgap of SiC19 decreased from 5.840 eV to 3.270 eV. This implies that Si-doped fullerene can be utilized as a good electrocatalytic modifier for the electrochemical detection of methyl paraben. In conclusion, the research provides valuable insights into the potential use of Si-doped fullerene (SiC19) as an effective adsorbent and sensor for the removal and detection of methyl paraben. [ABSTRACT FROM AUTHOR]

Fluorinated multi-walled carbon nanotubes are implemented as the third component of the active layer of organic solar cells. The addition of approximately 1% weight fraction of these nanotubes into PCDTBT/PC60BM polymer/fullerene active layer leads to a noticeable increase in the main photovoltaic parameters of the solar cells, including their stability. Presumably, the origins of this influence are optimizing the donor/acceptor composite morphology and reinforcing its structure with fluorinated multi-walled carbon nanotubes. This hypothesis is supported by the dramatic influence of the fluorinated multi-walled carbon nanotube additive on the kinetics of the decay of the EPR signal of light-induced charges in the PCDTBT/PC60BM composite. [ABSTRACT FROM AUTHOR]

The process of photogeneration of charges and the temperature of the transition to the viscous-flow state (Tv ) in thin films of polyepoxypropylcarbazole PEPC–C60 composites fabricated by means of toluene-solution casting in strong external electric fields are investigated. Consistent and correlated changes in the temperature of the transition of the sample material to viscous-flow state (Tv ) and in the effective temperature of the quantum yield of photogeneration (T0 ) are found out. As shown, the difference between Tv and T0 for the PEPC–C60 composites does not exceed 10% of these values, when the concentration of C60 fullerene changes. This indicates changes in the molecular structure and, consequently, dielectric constant in the vicinity of the centre of photogeneration of electric-charge carriers. [ABSTRACT FROM AUTHOR]

The unbalanced immune state is the dominant feature of myocardial injury. However, the complicated pathology of cardiovascular diseases and the unique structure of cardiac tissue lead to challenges for effective immunoregulation therapy. Here, we exploited oral fullerene nanoscavenger (OFNS) to maintain intestinal redox homeostasis to resolve systemic inflammation for effectively preventing distal myocardial injury through bidirectional communication along the heart-gut immune axis. Observably, OFNS regulated redox microenvironment to repair cellular injury and reduce inflammation in vitro. Subsequently, OFNS prevented myocardial injury by regulating intestinal redox homeostasis and recovering epithelium barrier integrity in vivo. Based on the profiles of transcriptomics and proteomics, we demonstrated that OFNS balanced intestinal and systemic immune homeostasis for remote cardioprotection. Of note, we applied this principle to intervene myocardial infarction in mice and mini-pigs. These findings highlight that locally addressing intestinal redox to inhibit systemic inflammation could be a potent strategy for resolving remote tissue injury. [ABSTRACT FROM AUTHOR]

Simple Summary: Understanding the relationship between hepatocellular carcinoma recurrence and the process of cellular phenotypic transformation is crucial for developing effective therapy. The main problem is that marginal cancer cells with strong migratory activity remain in the post-resection tumour bed. The degraded extracellular matrix of the liver combined with the presence of cytokines causes the abnormal transduction of signals into the cell and, consequently, cell migration through the vascular basement membrane. We have previously shown that growth factors induce the transformation of epithelial cells to a mesenchymal phenotype. In this study, for the first time, the effect of fullerene surfaces on the invasion of HepG2 and SNU-449 cells with epithelial and mesenchymal phenotypes was compared. It is predicted that fullerene C60, as a material that inhibits the secretion of the transforming growth factor, may reduce the invasion of mesenchymal cells and not affect epithelial cells by reducing the expression of extracellular matrix proteases. Our study aimed to determine the effect of the fullerene surface on reducing cell invasion by inducing mesenchymal–epithelial transition. Epithelial cells concentrated at the primary site of the tumours are an easier target for radioembolisation therapy. The epithelial–mesenchymal transition (EMT) is a process in which epithelial cells acquire the ability to actively migrate via a change to the mesenchymal phenotype. This mechanism occurs in an environment rich in cytokines and reactive oxygen species but poor in nutrients. The aim of this study was to demonstrate that the use of a fullerene C60 nanofilm can inhibit liver cancer cell invasion by restoring their non-aggressive, epithelial phenotype. We employed epithelial and mesenchymal HepG2 and SNU-449 liver cancer cells and non-cancerous mesenchymal HFF2 cells in this work. We used enzyme-linked immunosorbent assays (ELISAs) to determine the content of glutathione and transforming growth factor (TGF) in cells. We measured the total antioxidant capacity with a commercially available kit. We assessed cell invasion based on changes in morphology, the scratch test and the Boyden chamber invasion. In addition, we measured the effect of C60 nanofilm on restoring the epithelial phenotype at the protein level with protein membranes, Western blotting and mass spectrometry. C60 nanofilm downregulated TGF and increased glutathione expression in SNU-449 cells. When grown on C60 nanofilm, invasive cells showed enhanced intercellular connectivity; reduced three-dimensional invasion; and reduced the expression of key invasion markers, namely MMP-1, MMP-9, TIMP-1, TIMP-2 and TIMP-4. Mass spectrometry showed that among the 96 altered proteins in HepG2 cells grown on C60 nanofilm, 41 proteins are involved in EMT and EMT-modulating processes such as autophagy, inflammation and oxidative stress. The C60 nanofilm inhibited autophagy, showed antioxidant and anti-inflammatory properties, increased glucose transport and regulated the β-catenin/keratin/Smad4/snail+slug and MMP signalling pathways. In conclusion, the C60 nanofilm induces a hybrid mesenchymal–epithelial phenotype and could be used in the prevention of postoperative recurrences. [ABSTRACT FROM AUTHOR]

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Abstract Carbon materials derived from fullerene are reported recently with unique structures and properties. However, only micrometer size samples can be obtained that limits the studying and exploration for membrane applications. Here, the preparation of a centimeter‐size nanoporous amorphous carbon monolayer is reported by rapid pyrolyzing a Langmuir–Blodgett film of fullerene. The sample is fully characterized and the results indicate that the amorphous carbon monolayer derived from fullerene is metastable and insulating. The ionic transmembrane transport study demonstrates that the membrane is porous and cation selective with a selectivity of 26%. This work provides new insights into the controlled synthesis of large‐size metastable amorphous carbon monolayer.

Axitinib, marketed as Inlyta, finds various medical applications in the treatment of conditions such as breast cancer, myeloid leukemia, and juvenile myelomonocytic leukemia. Initially, the synthesis of this cytidine analog, and its deoxy derivative decitabine, was carried out in Czechoslovakia to explore their potential as chemotherapeutic agents for cancer treatment. Recent research has been focused on understanding the reactivity and chemical structure of Axitinib, which are believed to contribute to its anticancer properties. As part of this investigation, the adsorption process of Axitinib onto a fullerene (C60) adsorbent in the gas and water phases was examined using the DFT/B3LYP/6-311+G(d, p) method. This analysis involved the assessment of the adsorption energy and a chemical perspective on the interaction between Axitinib and the adsorbent molecule. Furthermore, various thermodynamic characteristics, including Gibbs free energy (-4004.73 kJ), Enthalpy (-4004.52 kJ), and Entropy (709.79 J/mol-kelvin), as well as thermodynamic capacity (349.69 J/mol-kelvin), were calculated. Additionally, key electronic parameters, such as σ(0.20), µ(-2.97), ω(0.88), χ(2.97), and η(5.01) (all in eV), were estimated to elucidate the compound's chemical properties. The calculation of the HOMO (-7.99 eV) and LUMO (2.04 eV) energy levels revealed six regions of chemical activity for Axitinib, confirming its thermodynamic stability and indicating the significance of this adsorption process in delivering Axitinib to biological mechanisms.

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.

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.

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.