Mono-Hydrogenation of Fullerene Materials: A Density Functional Theory Study on the Properties of Fullerene Mono-Hydrides C60H and C70H

Mono-hydrogenation effect on the properties of fullerenes C60 and C70 was investigated by the density functional theory (B3LYP/6-311G(d, p)). One isomer of C60H and five isomers of C70H were examined, comparing with C60 and C70. Energies of fullerene mono-hydrides (FMH) are smaller than the summation of energy of the fullerene and that of hydrogen atom. Dipole moments of cationic FMH (μ+) are much larger than those of neutral FMH radicals (μ0). Mono-hydrogenation decreases frontier energy gap (ΔE g) and excitation energy (E ex) by about 0.9 eV. The hyperfine coupling constant (a H), spin density (ρ H, ρ C), and reorganization energy (λ) are strongly dependent on the addition position of hydrogen atom.