Theoretical study for exohydrogenates of small fullerenes C28∼C40

被引：0

作者：

Lin, MH

Chiu, YN ^{[1
]}

Xiao, JM

机构：

[1] Catholic Univ Amer, Dept Chem, Washington, DC 20064 USA

[2] Xiamen Univ, Dept Chem, Xiamen 361005, Peoples R China

来源：

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM | 1999年 / 489卷 / 2-3期

关键词：

exohydrogenates; fullerenes; ab initio method;

D O I：

暂无

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：

In this article the structure and electronic properties of small fullerene structures C-28, C-32, C-36, C-40, and 24 exohydrogenates of them, were studied by employing the quantum-chemistry ab initio method. Calculations show that the stability order of addition hydrogen to carbon cage for carbon site is: [GRAPHICS] We suggest that this implies the Vertex of triplet pentagons of the small carbon cage is an activation site for addition. This article also discussed geometrical and electronic factors in influence of hydrogenates stability. (C) 1999 Elsevier Science B.V. All rights reserved.

引用

页码：109 / 117

页数：9

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