STRUCTURE OF SI60 - CAGE VERSUS NETWORK STRUCTURES

被引：83

作者：

MENON, M

SUBBASWAMY, KR

机构：

[1] Department of Physics and Astronomy, University of Kentucky, Lexington

来源：

CHEMICAL PHYSICS LETTERS | 1994年 / 219卷 / 3-4期

基金：

美国国家科学基金会;

关键词：

D O I：

10.1016/0009-2614(94)87048-9

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：

A generalized tight-binding molecular dynamics technique which was used to obtain complete agreement with ab initio results for small silicon clusters is used to optimize the Si60 cage without any symmetry restrictions. The perfect icosahedral cage is found to be unstable, distorting to a lower symmetry C2h, Structure with no change in the threefold coordination. The relaxed geometry shows increasing tendency for tetrahedral arrangement of atoms, and is energetically unfavorable compared to a relaxed bulk-like fragment. This is in contrast to carbon, where the cage is favored.

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页码：219 / 222

页数：4

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