Computational synthesis of hydrogenated fullerenes from C60 to C60H60

被引：0
|
作者：
Elena F. Sheka
机构：
[1] Peoples’ Friendship University of Russia,
来源：
Journal of Molecular Modeling | 2011年 / 17卷
关键词：
Hydrogenated fullerene C; Quantum chemistry; Unrestricted broken symmetry approach; Atomic chemical susceptibility; Computational synthesis;
D O I：
暂无
中图分类号：
学科分类号：
摘要：
Hydrogenation from C60 to C60H60 was studied by an unrestricted broken spin symmetry Hartree–Fock approach implemented in semiempirical codes based on the AM1 technique. The calculations focused on the successive addition of hydrogen molecules to the fullerene cage following the identification of the cage target atoms by calculating the highest atomic chemical susceptibility at each step. The results obtained are analyzed from energy, symmetry, and composition perspectives.
引用
收藏
页码：1973 / 1984
页数：11
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