THE GEOMETRY OF SMALL FULLERENE CAGES - C-20 TO C-70

被引：151

作者：

ZHANG, BL ^{[1
]}

WANG, CZ ^{[1
]}

HO, KM ^{[1
]}

XU, CH ^{[1
]}

CHAN, CT ^{[1
]}

机构：

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

来源：

JOURNAL OF CHEMICAL PHYSICS | 1992年 / 97卷 / 07期

关键词：

D O I：

10.1063/1.463854

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 ground-state structures of small fullerenes below C70 were determined by tight-binding molecular-dynamics total energy optimization. An efficient simulated annealing scheme was used to generate closed, hollow, spheroidal cage structures for all even-numbered carbon clusters from C20 to C70. As a general trend, fullerenes prefer geometries which separate the pentagonal rings as far apart as possible. Except for C60, C70, and C50, most fullerenes have relatively low symmetries.

引用

页码：5007 / 5011

页数：5

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