THEORETICAL-STUDY OF THE DIMETALLOFULLERENE SC-2-AT-C-84

被引：81

作者：

NAGASE, S ^{[1
]}

KOBAYASHI, K ^{[1
]}

机构：

[1] TOKYO METROPOLITAN UNIV,FAC SCI,DEPT CHEM,HACHIOJI,TOKYO 19203,JAPAN

来源：

CHEMICAL PHYSICS LETTERS | 1994年 / 231卷 / 2-3期

关键词：

D O I：

10.1016/0009-2614(94)01261-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：

In order to extend the knowledge of endohedral dimetallofullerenes, the electronic structures and properties of Sc-2@C-84 are investigated as a typical example by means of ab initio calculations. The electronic structure is formally described as (Sc2+)(2)C-84(4-) as a result of the transfer of almost four electrons from Sc-2 to C-84. It is suggested that the resultant two SC2+ dications are strongly bound to the double bonds and hexagonal rings in the most abundant D-2d and D-2 isomers of C-84, respectively, with long Sc-Sc distances.

引用

页码：319 / 324

页数：6

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