Pure Fullerene Research Articles

Stone-Wales defective C60 fullerene for hydrogen storage

Hydrogen energy is one of promising non-polluting and renewable energy sources. In this paper, we present a first principal study of hydrogen storage in pure C60 fullerene cage and Stone-Wales (SW) defective C60 cages using density functional theory (DFT) with applying both the exchange functional B3LYP and the dispersion correction wb97xd at 6–31+g(d,2p) basis set. In addition, the counterpoise correction is applied, and the basis set superposition error is calculated. The calculations underscore that the hydrogenation binding energy of C60 cages occurs through an endothermal process for C60Hin with a hydrogen binding energy of 0.09 eV and through an exothermal process for C60Hout, C60SW66Hout, and C60SW65Hout, cages with hydrogen binding energies of −2.17 eV, −2.96 eV, and −2.20 eV, respectively. Remarkably, for the first time, the intermediate hydrogen binding energy is found inside C60SW66Hin fullerene, and C60SW65Hin fullerene cages with energies of −0.26 eV and −0.81 eV, respectively. The hydrogen adsorption inside the cavity of C60SW66 fullerene cage is thermodynamically possible below 289.8 K and entire pressure range considered. Our results highlight, for the first time, that the endohedral cavity of C60SW66 is a promising new medium for hydrogen storage due to its binding energies (−0.26 eV) and its hydrogen storage weight percentage (5.3%) that are close to the optimal conditions specified by DOE for commercial use. In addition, this study opens up a new discovery of Stone-Wales defective C60 fullerene for further endohedral cavity applications.

The Effect of Different Substances Embedded in Fullerene Cavity on Surfactant Self-Assembly Behavior through Molecular Dynamics Simulation.

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.

Removal of caffeine from aqueous and vacuum environments using Si12C12, Si11GeC12, Si11BC12 fullerenes: A DFT and TDDFT studies

Caffeine (CFI) adsorption upon the perfect, boron-doped (Si11BC12 and Si12BC11), and germanium-doped (Si11GeC12 and Si12GeC11) silicon carbide (SiC) fullerenes have been studied to assess the feasibility of caffeine removal from aqueous and vacuum environments by using density functional theory (DFT) and time-dependent density functional theory (TDDFT) calculations. The adsorption energy and charge transfer of caffeine through its nitrogen atom of the imidazole ring upon the surface of Si12C12 nano-cage is stronger than that of the oxygen atoms of the pyrimidinedione ring with moderate adsorption energy. The theoretical infrared (IR) spectrum shows that the vibrational frequency of CFI changes after interacting with the pure Si12C12 fullerene, and this change is comparable to the experimental data. According to the TDDFT method, Ultraviolet–Visible (UV–Vis) techniques reveal that the optical features of the pure, Si11BC12, Si11GeC12 fullerenes changed after interacting with CFI. The density of state (DOS) analysis confirmed that the caffeine adsorption via imidazole ring with a robust electron hybridization can be remarkably altered the electronic features of Si12C12 fullerene, being too sensitized to the binding of caffeine. The results demonstrate that CFI adsorption on Si12C12 is stronger than on Si11BC12 and Si11GeC12 fullerenes. The presence of a boron (B) atom in the Si11BC12 fullerene improves the dipole moment and optical properties as compared to the Si11GeC12 fullerene. Upon caffeine adsorption, the Si12C12 and Si12BC11 fullerenes could be promising adsorbents for caffeine removal and detection because of the strong interaction, increasing dipole moment, and short recovery time.

Therapeutic potential of CX (X = 48, 60, and 70) fullerenes as drug delivery carriers for ifosfamide anti-cancer drug

Ifosfamide (ISF) has been known as an anticancer drug. It attacks fast growing cancer cells and unfortunately, it also attacks other quickly growing cells such as hair roots. Therefore, it is essential to find a method for delivering of this drug to the targeted tumor cells to reduce its side effects. To this aim, here, we applied a new kind of fullerenes to this purpose and introduce a new strategy based on the drug release in cancer cells. We studied the interaction of C48, C60, and C70 fullerenes with this drug using density functional theory calculations. Based on the results, the pure fullerenes are not suitable for the drug delivery of ISF because of a weak interaction. We found that Al doping into the C48, C60, and C70 leads to an increase in the ISF adhesion energy of from −4.3, −4.8, and − 5.3 kcal/mol to −28.2, −29.1, and − 30.7 kcal/mol, respectively. This shows that Al atom significantly increases the drug loading capacity and reactivity of fullerenes, making them more suitable for drug delivery. We introduced a drug release mechanism in cancerous tissues with a low pH. The strategy is based on the protonation of ISF, which separated it from the fullerene surface. The interaction mechanism of ISF with the fullerene changes from covalent to H-bonding in the acidic environment of cancerous cells. We also showed that the water solvent has a negligible effect on the adsorption process.

Histamine sensing by boron and silicon doped C60 fullerenes: A first principles investigation

The present study reports adsorption mechanism of histamine on the surfaces of pure, B- or Si-doped fullerenes. The adsorption of histamine on pure and doped fullerenes has been investigated through density functional theory calculations in the terms of stability, geometry, work function, electronic properties, and density of state spectra. The magnitude of adsorption energies has been computed to be −1.66, −35.29, and −37.43 kcal/mol for histamine corresponding to the most favorable adsorption configurations respectively. The band gap analysis revealed that the electrical conductivity of pure fullerene remains nearly constant even after histamine adsorption. However, the doping of boron and silicon leads to the decrease of the band gap after histamine adsorption resulting increment in the electrical conductivity which infers that boron and silicon doped fullerenes are more sensitive towards histamine adsorption than pure fullerene. Moreover, the NBO calculations showed charge transfer of 0.008, 0.409, and 0.272e from histamine to pure, boron and silicon doped fullerenes in the most favorable adsorption configurations, respectively.

Hexachlorobenzene (HCB) adsorption onto the surfaces of C60, C59Si, and C59Ge: Insight from DFT, QTAIM, and NCI

Several reports have shown that nanomaterials have been found to be effective for gas sensing application and the adsorption of hazardous organochloride. Herein, dispersion corrected density functionals; D3-B3LYP-D3, ωB97XD, M06-2X and PBE0 all at the 6-311G (d) basis set was used to study the interactions of metal-doped fullerenes (silicon (C59Si) and germanium (C59Ge)) with Hexachlorobenzene (C6Cl6) gas molecule. The adsorption properties of the adsorbents viz; the pure fullerene nanocage (C60) and the doped system; Silicon (C59Si) and Germanium (C59Ge) were all investigated in terms of reactivity, stability, bond order, intermolecular interaction, van der waals, and weak interaction as well as adsorption energy. The reactivity levels of the examined surfaces were observed within the same range at the B3LYP-D3/6-311G (d) level of theory to be 5.996 eV, 5.309 eV, and 5.188 eV for C60, C59Si and C59Ge adsorbents respectively. From our calculation for adsorption energies; the high negative value -1.010 eV of for the C59Ge nanocage suggests that the doped surface adsorbs hexachlorobenzene better in comparison to the other surfaces and adsorption is thermodynamically favored. The results for natural bond orbitals (NBO), quantum theory of atoms in molecules (QTAIM), and non-covalent interaction (NCI) were consistent across all systems and favored physical adsorption.

Enantiomerically Pure Fullerenes as a Means to Enhance the Performance of Perovskite Solar Cells

AbstractThe rapidly advancing improvements in perovskite solar cells (PSCs) are driven, in part, by the inclusion of suitable electron transport layers (ETLs) in high performance devices. Fullerene derivatives are particularly useful ETLs in PSCs, but many of the utilized fullerenes are present as isomeric mixtures. The opportunities presented by single‐isomer, single‐enantiomer fullerenes in PSCs are poorly understood. Here, inverted PSCs are prepared using bis[60]phenyl‐C61‐butyric acid methyl ester derivative (anti)16,17‐bis[60]PCBM, comparing the performance of enantiomerically pure material to the corresponding racemate. The single enantiomer devices are found to have an improved performance, giving a power conversion efficiency (PCE) of 23.2%, compared to 20.1% PCE for the racemate. It is also shown that enantiomerically pure PSC modules can be prepared with a state‐of‐the‐art PCE of 20.1%. Such excellent performance for the single enantiomer devices is accompanied by enhanced operational stability. This study thus provides strong evidence that single isomer ETLs can provide important improvements in PSC performance and it positions chiral fullerenes as an exciting material class moving forward.

Optical properties of nanostructured antiviral and anticancer drugs.

We present a computational study on the optical absorption properties of some systems of interest in the field of drug delivery. In particular we considered as drug molecules favipiravir (T705, an antiviral molecule) and 5-fluorouracil (5FU, an anticancer molecule) and, on the other hand, pure fullerenes (C24, B12N12, Ga12N12) and doped fullerenes (C23B, CB11N12) are considered as nanocarriers. Some combined configurations between the drug molecules and the carrier nanostructures have been then studied. The optical absorption properties of the above mentioned drug molecules and their carrier nanostructures in the free and bound states are obtained by a TD-DFT method, in gas phase and in aqueous solution. We perform a detailed analysis of the modifications arising in the absorption spectra that take place in some linked configurations between the drug molecules and the carrier nanostructures. These changes could be of importance as an optical fingerprint of the realized drug/carrier link.

A robust computational investigation on C60 fullerene nanostructure as a novel sensor to detect SCN−

This study explored on the adsorption properties and electronic structure of SCN− via density functional theory analysis on the exterior surfaces of C60 and CNTs using B3LYP functional and 6-31G** standard basis set. Then adsorption of SCN− through nitrogen atom on the C60 fullerene is electrostatic (−48.02 kJ mol−1) in comparison with the C59Al fullerene that shows covalently attached to fullerene surface (−389.10 kJ mol−1). Our calculations demonstrate that the SCN− adsorption on the pristine and Al-doped single-walled CNTs are −173.13 and −334.43 kJ mol−1, indicating that the SCN− can be chemically bonded on the surface of Al-doped CNTs. Moreover, the adsorption of SCN− on the C60 surface is weaker in comparison with C59B, C59Al, and C59Ga systems but its electronic sensitivity improved in comparison with those of C59B, C59Al, and C59Ga fullerenes. The evaluation of adsorption energy, energy gap, and dipole moment demonstrates that the pure fullerene can be exploited in the design practice as an SCN− sensor and C59Al can be used for SCN− removal applications.

Spin and orbital magnetism of exohedral fullerene doped with single transition metal atom (Sc-Ni): A relativistic density functional theory study

Relativistic density functional theory calculations have been implemented to study the structural configurations, electronic and magnetic properties of exohedral 3d transition metal atoms doping on C60 fullerene (TM-C60) by a full potential local orbital method. The calculated binding energies revealed that the TM-C60 molecules are energetically stable in all adsorption sites. We also found that the TM-doped exohedral C60 complexes are more reactive than pure C60 fullerene. The spin and orbital magnetic moments were also determined. We have indicated that in all of the five adsorption sites, exohedral TM-C60 molecules (except for Ni-C60) are magnetized. Our magnetic calculations show that the total spin magnetic moments of TM-C60 molecules mainly come from the TM atoms. We found that the spin magnetic moments of adsorbed TM atoms in exohedral doping C60 fullerene from Sc to Mn (HH adsorption site) and for Sc to Cr (HP and P adsorption sites) are greater than their free states. Our calculations suggest that exohedral doping 3d TM-C60 complexes can almost maintain spin magnetic moments. We have indicated that the magnetic properties of exohedral TM-C60 molecules change in the presence of spin–orbit coupling. Significant orbital contributions to magnetic moments are recognized in these configurations while the spin moments are unaffected. We found that Co in exohedral doping of C60 fullerene shows a robust orbital moment in all the five adsorption sites.

Electrostatic interaction assisted Ca-decorated C20 fullerene loaded to anti-inflammatory drugs to manage cardiovascular disease risk in rheumatoid arthritis patients

The adsorption process of sulfasalazine (SSZ), curcumin (CUR), and naproxen (NPX) on the outer surfaces of pure and Ca-decorated C20 fullerenes were evaluated in solvent (water) environment by CAM-B3LYP functional. Our calculation illustrates that CUR/Ca-C20 complex had a strong binding energy via covalent interaction, whilst SSZ//Ca-C20 and NPX//Ca-C20 complexes illustrates a weak binding energy via electrostatic interaction. Inhibition of proinflammatory cytokines like cyclooxygenase-2 (COX-2), tumor necrosis factor alpha (TNF-α) and interleukin-1β (IL-1β) are effective targets to reduce cardiovascular risk in rheumatoid arthritis disease. We assessed the inhibitory activities of sulfasalazine, curcumin, and naproxen-functionalized Ca-decorated C20 fullerenes in comparison with the pure sulfasalazine, curcumin, and naproxen against COX-2, TNF-α, and IL-1β using molecular docking. Analysis of molecular docking represents that the interaction of SSZ, CUR, and NPX with Ca-decorated C20 fullerenes can improve the inhibition of proinflammatory cytokines in comparison with the pure drugs.

A Comparative Study of DFT/B3LYP/6-31 G(d,p), RM062X/6-31G8d,p), B3LYP/6-311++ G(d,p) and HSEH1PBE/6-31G(d,p) Methods Applied to Molecular Geometry and Electronic properties of Cs-C60 Cl6 Molecule

In this study, four different levels, B3LYP/6-31G(d,p), RM062X/6-31G(d,p), B3LYP/6-311++G(d,p) and HSEH1PBE/6-31G(d,p) of the DFT quantum chemical calculation method have been applied to the molecular structure of the Cs-C60Cl6 molecule as a halogenated fullerene. Additionally, the molecular structure of pure C60 fullerene was presented as complementary and supportive work. Furthermore, the simulated FT-IR, Raman and UV-Vis (in cyclohexane solvent) spectra, HOMO-LUMO analysis, the molecular electrostatic potential (MEP) map, the 13C NMR chemical shift values in both gas phase and tetrachloromethane with deuterated chloroform solvent and the thermodynamics properties at the mentioned levels of the Cs-C60Cl6 molecule were reported. Fullerene has many physical and electrochemical properties, which can be utilized in several medical fields. Especially, it can fit inside the hydrophobic cavity of HIV proteases, restricting the get into substrates to the catalytic site of the enzyme. Hence, it is utilizable as an antioxidant and radical scavenger.

Effects of B and N doping/codoping on the adsorption behavior of C60 fullerene towards aspirin: A DFT investigation

The adsorption behavior of pure, B-doped, N-doped, and BN-codoped C60 fullerenes towards an aspirin (AS) molecule is investigated using density functional theory calculations. The formation energies of C59B, C59N and C58BN fullerenes are found to be negative, suggesting that the B and N atoms may be stably inserted in C60. The AS molecule is found to be weakly adsorbed on C60, with no noticeable electron density rearrangement on the interacting units. The adsorption energies of AS on C59B, C59N and C58BN fullerenes, on the other hand, are −1.04, −0.41 and −0.96 eV, suggesting that the introduction of B and N impurities enhances AS adsorption. According to the electron density analysis, the B-O bond formed between the AS and C59B or C58BN is partially covalent, whereas the interaction of the AS with C60 and C59N is mainly electrostatic. Moreover, solvent effects tend to reduce the adsorption energies of the AS molecule, resulting in shorter desorption times for the adsorbed AS molecule. The moderate adsorption energies, high sensitivity, and short desorption times demonstrated that the C59B and C58BN heterofullerenes may be used as efficient delivery vehicles for AS molecules.

Modeling and simulation of external electric field application for diisopropyl methylphosphonate sensing through B12N12 fullerene

The external electric field can effectually enhance the electronic and optical features of low dimensional systems. Hence, the corresponding atomic structure and adsorption feature changes of a B12N12 fullerene under different applied external electric fields for dimethyl methylphosphonate (DMMP) detection were evaluated. The adsorption of DMMP on the B12N12 surface has been calculated using density functional theory (DFT) and time dependent density functional theory (TDDFT) by the PBE (Perdew-Burke-Ernzerhof) functional to study the effects of the parallel (EX) and transverse (EY) external electric fields on the structural and optoelectronic features of the pure fullerene. Through the analysis of the binding energy it is found that B12N12 fullerenes, in the presence of a parallel external electric field (EX = 0.15 a.u.), are energetically favored when compared to B12N12 fullerenes in the presence of a transverse external electric field (EY = 0.15 a.u.). The results demonstrate that a transverse external electric field ranging from 0.005 a.u. to 0.015 a.u. could enhance the DMMP sensitivity of the B12N12 fullerene (with a significant reduction of energy band gap), which potentially could aid in the development of a room temperature DMMP gas sensor. The adsorption and desorption of DMMP could be controlled by external electric field too, which has the potential for applications in itself, relative to DMMP collection and storage.

Theoretical study of the adsorption and sensing properties of pure and metal doped C24N24 fullerene for its potential application as high-performance gas sensor

Density functional theory (DFT) calculation was used to study the potential applications of pure and metal-doped C24N24 fullerene as highly sensitive and selective gas sensors. It is found that gases commonly existing in the air, including NO2, CO, NO, NH3, N2 and CO2, are weakly adsorbed on pure C24N24. The adsorption strength is increased when they are adsorbed on the metal-doped (Co-, Cr-, Cu-, K-, Li-, Fe-, Ni-, Pd-, Ti-, Mn-, Na-, Zn-, V-) C24N24. The pure and metal-doped C24N24 have a specific response to certain gas according to adsorption energy, charge transfer, band gap and the density of states analyses. Among various metal-doped C24N24, the adsorption energies of NO2 on K- and Na-doped C24N24 are apparently lager than those of other gas molecules, which fall between the suitable range of strong physical adsorption and weak chemical adsorption. Upon NO2 adsorption, the band gap changes of K- and Na-doped C24N24 which corelate with its conductivity reach −12.75% and −26.67%, respectively. In accordance with the band gap changes, the density of states changes and charge transfer for NO2 adsorption on K- and Na-doped C24N24 are most obvious. Sensor performance analysis further shows K- and Na-doped C24N24 are highly selective in NO2 detection. The recycle time of Na–C24N24 under ambient condition is also in the suitable range (1.80 s). This study concludes the potential application of the Na-doped C24N24 as high-performance NO2 sensor.

Fabrication of Mesoporous C60/Carbon Hybrids with 3D Porous Structure for Energy Storage Applications.

We report on the synthesis of 3D mesoporous fullerene/carbon hybrid materials with ordered porous structure and high surface area by mixing the solution of fullerene and sucrose molecules in the nanochannels of 3D mesoporous silica, KIT-6 via nanotemplating approach. The addition of sucrose molecules in the synthesis offers a thin layer of carbon between the fullerene molecules which enhances not only the specific surface area and the specific pore volume but also the conductivity of the hybrid materials. The prepared hybrids exhibit 3D mesoporous structure and show a much higher specific surface area than that of the pure mesoporous fullerene. The hybrids materials are used as the electrodes for supercapacitor and Li-ion battery applications. The optimised hybrid sample shows an excellent rate capability and a high specific capacitance of 254 F/g at the current density of 0.5 A/g, which is much higher than that of the pure mesoporous fullerene, mesoporous carbon, activated carbon and multiwalled carbon nanotubes. When used as the electrode for Li-ion battery, the sample delivers the largest specific capacity of 1067 mAh/g upon 50 cycles at the current density of 0.1 A/g with stability. These results reveal that the addition of carbon in the mesoporous fullerene with 3D structure makes a significant impact on the electrochemical properties of the hybrid samples, demonstrating their potential for applications in Li-ion battery and supercapacitor devices.

BN-Substituted non-classical fullerenes containing square rings

We performed density functional calculations to investigate the electronic and magnetic properties of BN-substituted non-classical fullerenes. The substitutional structures, binding energies, energy gaps between the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO), ionisation potentials, electron affinities, vibrational frequencies and nucleus-independent chemical shifts (NICS) were systematically investigated. The binding energies of the BN-substituted non-classical fullerenes were found to be slightly smaller than those obtained for pure non-classical fullerenes. While the reverse trend was observed for BN-substituted $$\hbox {C}_{46}$$ and $$\hbox {C}_{32}$$ fullerenes, it was found that the BN-substituted $$\hbox {C}_{62}$$ fullerene has bigger ionisation potentials (IP) and smaller electron affinities (EA) than that of their parents. Because of low concentration of BN impurity, the IR spectra in the BN-substituted fullerenes are very similar to those of their parents, which can be considered as two separate regions: a low-frequency region at 200–1000 $$\text {cm}^{-1}$$ corresponding to the out-of-plane bending and breathing modes and a high-frequency region at 1000–1800 $$\text {cm}^{-1}$$ derived from the stretching of C–B, C–N, B–N and C–C bonds. It was shown that diatropic and paratropic ring currents of hexagons and pentagons together with the harshly antiaromatic character of the four-membered ring combine to produce a relatively small NICS at the centre of the $$\hbox {C}_{62}$$ and $$\hbox {C}_{46}$$ fullerene cages. The decrease in the antiaromatic and aromatic character of the $$\hbox {B}_{2}\hbox {N}_{2}$$ ring and the adjacent hexagons affects the aromaticity character of the BN-substituted fullerenes.

Molecular dynamics simulation of carbon peapod-like nanomaterials in desalination process

In this research, the performance of carbon peapod-like nanomaterials consisting 1 and 3 fullerenes into (13,13) armchair carbon nanotube (CNT) has been investigated in desalination process using molecular dynamics (MD) simulations with the applied pressure of 350 MPa. We have also examined different charge effects on the fullerene, nanotube, and graphene surfaces in this work. We have calculated different properties including water and ion flux, self-diffusion coefficient, radial distribution function (RDF), hydrogen bonding (HB) analysis, potential of mean force (PMF), and barrier energy of penetration. Our results showed that the highest and lowest water fluxes are for the pure CNT (2565 ns−1) and reverse charged fullerene peapod (270 ns−1) systems, respectively. The pure CNT also showed the highest ion flux (26 ns−1) than the other systems. Presence of fullerene into nanotube decreased the ion flux (6.5 ns−1) which represents acceptable performance of the peapods in salt rejection during desalination process. Using of N-doped fullerenes has small effect and increased the ion rejection more than the pure fullerenes. Our results also indicated that using of charged plates, CNTs, and peapods leads to complete salt rejection (zero ion flux). The pure CNT has the smallest barrier energy whereas the reverse charged CNT and the reverse charged plates have the biggest barrier energy required to water molecules to penetrate into the nanotube. Presence of fullerenes into the CNT also changes the orientations of the confined water molecules.

Studying Adsorption and Cellular Toxicity of Boron Nitride Nanostructure versus Melphalan Anti-ovarian Cancer Drug.

Inclusion of anticancer drugs into biocompatible nanoparticulate carriers decreases the general toxicity and improves the efficacy of clinical treatments due to the reduction of soluble circulating free drugs. In addition, removal of emerging drug contaminants from wastewaters is a necessity that should be seriously attended. Boron nitride (BN) is a choice in drug delivery because of its many surprising properties. Here, boron nitride nanoparticles are prepared, characterized by Fourier-transform infrared spectroscopy (FT-IR) and x-ray diffraction (XRD) and used in the delivery of melphalan anti-cancer drug. Then, density functional theory (DFT) calculations are carried out to study the adsorption of this drug on the surface of pure boron nitride fullerene via familiar hybrid functionals B3LYP and B3PW91. In addition, the polarizable continuum model (PCM) calculations show that BN is stable in water. Finally, the in vitro cellular toxicity and viability of BN nanoparticles was examined on ES-2 cancer cells. The inhibitory dose IC50 of the material confirmed acceptable cytotoxicity and nanoparticles affected the average growth of the ES-2 cancer cells.

Single-Step Synthesis of 2D Mesoporous C60/Carbon Hybrids for Supercapacitor and Li-Ion Battery Applications

Abstract The design of advanced carbon-based electrodes with unique electronic, electrical and textural properties is crucial for the development of high-performance energy storage devices. Here, we report on the fabrication of ordered mesoporous fullerene/carbon hybrids through nanotemplating approach by mixing the fullerene precursor in chloronaphthalene with different amount of sucrose using SBA-15 as a template. The characterization data reveal that the prepared materials exhibit an ordered structure with much better textural parameters than pure mesoporous fullerene. The surface properties can be controlled with the simple adjustment of the sucrose molecules in the synthesis mixture. The prepared materials are used as electrodes for supercapacitance and Li-ion battery applications. The optimized sample offers the specific capacitance of 213 F/g at 0.5 A/g which is much higher than that of activated carbon, MWCNT, ordered mesoporous carbon and mesoporous C60. The same sample also delivers the discharge capacities of 1299 mAh/g at 0.1 A/g, demonstrating the best Li-ion battery performance. These data reveal the importance of carbon coating on the mesoporous fullerene for energy storage devices as it facilitates the easy electron transport between the fullerene molecules and further supports the accessibility and diffusion of the electrolytes due to high specific surface area.