In this work, the crystal properties, HOMO and LUMO energies, band gaps, density of states, as well as the optical absorption spectra of fullerene C60 and its derivative phenyl-C61-butyric-acid-methyl-ester (PCBM) co-crystallised with various solvents such as benzene, biphenyl, cyclohexane, and chlorobenzene were investigated computationally using linear-scaling density functional theory with p...

W recently reported 1 distance-dependent nuclear spin relaxation (1/T1) of a series ofH2@C60 derivatives covalently linked to a nitroxide radical. The results show that T1 increases with the distance between the encapsulated H2 and the radical centers (r), and the relaxivity rate constant is proportional to r . Another aspect of interest for such H2@C60 derivatives is the distance dependence of...

Effects on C60 by thermal fluctuations of phonons, misalignment of C60 molecules in a crystal, and other intercalated impurities (remaining C70, oxygens, and so on) are simulated by disorder potentials. The Su-SchriefferHeeger–type electron-phonon model for doped C60 is solved with gaussian bond disorders and also with site disorders. Sample average is performed

Dispersions in transcutol/isopropyl myristate make C60 fullerene molecules suitable for transdermal delivery. We found that C60 can successfully permeate the skin using pig skin in Franz diffusion cells. Molecular dynamics simulations and transmission electron microscopy confirmed these observations. Basic cosmetic formulations with transcutol/isopropyl myristate without harsh organic solvents ...

We present here the 7.0–8.7 μm spectrum of the bright reflection nebula NGC 7023. Our observations are made with the Short Wavelength Spectrometer (SWS) on the European satellite Infrared Space Observatory (ISO). The vibrational bands of the ionized fullerene C60 are expected at 7.11 and 7.51 μm, while those of the neutral fullerene C60 are expected at 7.0 and 8.45 μm. We estimate an upper limi...

The 1H nuclear spin-lattice relaxation time (T1) of H2 and H2@C60 in organic solvents varies with solvent, and it varies proportionally for H2 and for H2@C60. Since intermolecular magnetic interactions are ruled out, the solvent must influence the modulating processes of the relaxation mechanisms of H2 both in the solvent cage and inside C60. The temperature dependence of T1 also is very simila...

Fullerene (C60)-enhanced Bi2TiO4F2 hierarchical microspheres were prepared by a facile solvothermal method. Compared to the pure Bi2TiO4F2 photocatalyst, the C60/Bi2TiO4F2 samples exhibit much stronger photocatalytic performance for degrading Rhodamine B (RhB) and Eosin Y (EY) under visible light irradiation. Such greatly enhanced photocatalytic activity may be ascribed to strong combination an...

X-ray diffraction and calorimetry data on cubic NaxC60(1<xTm above that of pure C60, e.g., Tm(x=1.3)=325 K. The ordered phases are the same as in pure C60: simple cubic, space group Pa3 ̄, but the orientations in the disordered phase are more restricted. We explain how Na stabilizes the ordered phase to rather high T, while K and Rb do not, in terms of Coulomb interactions between C60 molecu...

Scanning tunneling microscopy (STM) was used to study the C60 adsorption on the Si rich (3x3) and C rich (43x43) surface of 6H-SiC(0001). At room temperature, triangular or hexagonal islands commensurating to the substrate structure at submonlayer coverages were observed. One of the interesting observations was the nucleation of the second layer of the C60 molecule^ even at submonlayer coverage...

Alkyne-functionalized fullerenes (fullerynes) were designed and conveniently synthesized via Bingel reaction in one step with high yields. They were used to react with azido-functionalized polystyrene (PS) via Huisgen [3 + 2] cycloaddition 'click' chemistry to form two fullerene polymers: one with C60 tethered to the end of a PS chain (C60-1PS) and the other with C60 tethered at the junction po...