WHICH D2 FULLERENE ISOMER OF C-84 HAS BEEN OBSERVED

被引：23

作者：

WANG, XQ ^{[1
]}

WANG, CZ ^{[1
]}

ZHANG, BL ^{[1
]}

HO, KM ^{[1
]}

机构：

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

来源：

CHEMICAL PHYSICS LETTERS | 1993年 / 207卷 / 4-6期

基金：

美国国家科学基金会;

关键词：

D O I：

10.1016/0009-2614(93)89012-7

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：

We present the results of a first-principles study for the geometries, energies and electronic properties of four C84 fullerene isomers that have the D2 symmetry and satisfy the isolated-pentagon rule. Our approach is based on the all-electron local-density functional method for molecules with complete geometry optimization. Comparison of the results from the present calculation with available experimental data favors the ground-state D2 isomer over the one proposed by the ring-stacking model.

引用

页码：349 / 353

页数：5

共 22 条

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