期刊
JOURNAL OF MOLECULAR MODELING
卷 17, 期 8, 页码 1973-1984出版社
SPRINGER
DOI: 10.1007/s00894-010-0895-1
关键词
Hydrogenated fullerene C-60; Quantum chemistry; Unrestricted broken symmetry approach; Atomic chemical susceptibility; Computational synthesis
Hydrogenation from C-60 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.
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