STRUCTURES OF LARGE FULLERENES - C-60 TO C-94

被引：118

作者：

ZHANG, BL ^{[1
]}

WANG, CZ ^{[1
]}

HO, KM ^{[1
]}

机构：

[1] IOWA STATE UNIV SCI & TECHNOL,DEPT PHYS & ASTRON,AMES,IA 50011

来源：

CHEMICAL PHYSICS LETTERS | 1992年 / 193卷 / 04期

关键词：

D O I：

10.1016/0009-2614(92)85659-X

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 systematic study of the structures of large carbon fullerenes ranging from C60 to C94 is performed. We first generate the topological networks for candidate structures using an efficient cage network generation scheme. The resultant networks were relaxed with tight-binding molecular dynamics to obtain the ground-state structures for various low-energy isomers. Unlike the buckminsterfullerene C60, the large carbon fullerenes prefer structures with low symmetry and several isomers can be very close in energy and may coexist in synthesis.

引用

页码：225 / 230

页数：6

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