Structure and stability of C48 fullerenes

被引：33

作者：

Wu, HS

Xu, XH

Jiao, HJ ^{[1
]}

机构：

[1] Shanxi Normal Univ, Dept Chem, Linfin 041004, Peoples R China

[2] Univ Rostock, Leibniz Inst Organ Katalyse, D-18055 Rostock, Germany

来源：

JOURNAL OF PHYSICAL CHEMISTRY A | 2004年 / 108卷 / 17期

关键词：

D O I：

10.1021/jp037720n

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

The structure and stability of 27 C-48 fullerene isomers have been computed at B3LYP. The most stable isomer (1) with the least number of shared pentagonal C-C bonds has a [5,6] type structure in C-2 symmetry, but isomers 2-4 are very close in energy (within 5 kcal/mol). The vertical ionization potential and the nucleus-independent chemical shift (NICS) at the cage center are computed for the first four most stable isomers to aid experimental study.

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页码：3813 / 3816

页数：4

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