Global optimization of (C60)N molecular clusters

被引：19

作者：

Cai, WS ^{[1
]}

Feng, Y ^{[1
]}

Shao, XG ^{[1
]}

Pan, ZX ^{[1
]}

机构：

[1] Univ Sci & Technol China, Dept Chem, Anhua 230026, Peoples R China

来源：

CHEMICAL PHYSICS LETTERS | 2002年 / 359卷 / 1-2期

基金：

中国国家自然科学基金;

关键词：

D O I：

10.1016/S0009-2614(02)00431-1

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 parallel fast annealing evolutionary algorithm (PFAEA) was employed to optimize the structures of (C-60)(N) molecular clusters with the lowest energy based on an intermolecular potential developed by Girifalco. Although it is very difficult to locate their lowest energy minima for the short range of the potential of C-60 molecular clusters, the known lowest energy structures up to N = 80, including icosahedral, decahedral, close-packed, have been found successfully by using this effective optimizing tool. Furthermore, two new global energy minima of (C-60)(30) and (C-60)(62) were also located in this work. (C) 2002 Elsevier Science B.V. All rights reserved.

引用

页码：27 / 34

页数：8

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