STRUCTURE AND ELECTRONIC STATE OF C-60-

被引：62

作者：

TANAKA, K

OKADA, M

OKAHARA, K

YAMABE, T

机构：

[1] KYOTO UNIV,DIV MOLEC ENGN,SAKYO KU,KYOTO 60601,JAPAN

[2] INST FUNDAMENTAL CHEM,SAKYO KU,KYOTO 606,JAPAN

来源：

CHEMICAL PHYSICS LETTERS | 1992年 / 193卷 / 1-3期

关键词：

D O I：

10.1016/0009-2614(92)85690-C

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：

Energetically optimized structure of C60- has been obtained by the semi-empirical (MINDO/3) MO calculation. C60- has turned out to have a squashed and swollen icosahedral geometry with D3d symmetry due to the Jahn-Teller distortion. It has been found that the excessive negative charge and the spin density are accumulated on the apices Of two triangles determining the D3d symmetry.

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页码：101 / 103

页数：3

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