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

被引：10
|
作者：
Tokunaga, Ken [1 ]
Ohmori, Shigekazu [2 ]
Kawabata, Hiroshi [3 ]
机构：
[1] Kogakuin Univ, Div Liberal Arts, Hachioji, Tokyo, Japan
[2] Kyoto Univ, Venture Business Lab, Kyoto, Japan
[3] Hiroshima Univ, Young Researchers Educ Ctr, Higashihiroshima 724, Japan
来源：
MOLECULAR CRYSTALS AND LIQUID CRYSTALS | 2011年 / 539卷
关键词：
Energy gap; excitation energy; fullerene; hydrogenation; hyperfine coupling constant; reorganization energy; HOLE-TRANSPORT PROPERTY; CARBON NANOTUBES; ATOMIC-HYDROGEN; C-70;
D O I：
10.1080/15421406.2011.566506
中图分类号：
O6 [化学];
学科分类号：
0703 ;
摘要：
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 (+) are much larger than those of neutral FMH radicals (0). Mono-hydrogenation decreases frontier energy gap (Eg) and excitation energy (Eex) by about 0.9eV. The hyperfine coupling constant (aH), spin density (H, C), and reorganization energy () are strongly dependent on the addition position of hydrogen atom.
引用
收藏
页码：252 / 259
页数：8
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