ELECTRONIC-STRUCTURE OF C-70-

被引：25

作者：

TANAKA, K

OKADA, M

OKAHARA, K

YAMABE, T

机构：

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

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

来源：

CHEMICAL PHYSICS LETTERS | 1993年 / 202卷 / 05期

关键词：

D O I：

10.1016/0009-2614(93)90059-A

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 C70- has been obtained by means of the semi-empirical (MINDO/3) MO calculation. A C70- molecule has the same symmetry (D5h) as C70 but with a slightly deformed geometry. The charge and the spin distribution shows a definite difference from that of C60-. Such feature strongly suggests the different behaviour in electrically conductive and magnetic properties between C70- and C60- systems.

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页码：394 / 398

页数：5

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