Mono-Hydrogenation of Fullerene Materials: A Density Functional Theory Study on the Properties of Fullerene Mono-Hydrides C_(60)H and C_(70)H

摘要

Mono-hydrogenalion effect on the properties of fuller enes C_(60) and C_(70)was investigated by the density functional theory (B3LYP/6-311G(d, p)). One isomer of C_(60)H and five isomers of C_(70)H were examined, comparing with C_(60) and C_(70). Energies of fullerene mono-hydrides (FMH) are smaller than the summation of energy of the fullerene and that of hydrogen atom. Dipole moments ofcationic FMH (mu~+) are much larger than those of neutral FMH radicals (mu_0). Mono-hydrogenation decreases frontier energy gap (?E_g) and excitation energy (E_(ex)) by about 0.9 eV. The hyper fine coupling constant (a_H), spin density (rho_h, rho_c), and reorganization energy are strongly dependent on the addition position of hydrogen atom.