Endohedral dimetallofullerenes Sc-2@C-84 and La-2@C-80. Are the metal atoms still inside the fullerene cages?

被引：97

作者：

Kobayashi, K

Nagase, S

Akasaka, T

机构：

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

[2] NIIGATA UNIV,GRAD SCH SCI & TECHNOL,NIIGATA 95021,JAPAN

来源：

CHEMICAL PHYSICS LETTERS | 1996年 / 261卷 / 4-5期

关键词：

D O I：

10.1016/0009-2614(96)01026-3

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 provide insight into the motion of metal atoms in endohedral dimetallofullerenes, Sc-2@C-84 and La-2@C-80 are investigated as typical examples by use of ab initio molecular orbital and nonlocal density functional methods. It is suggested that the two Sc atoms can oscillate with considerable amplitude while the two La atoms can circulate inside the fullerene cage with small barriers of approximate to 5 kcal/mol. It is expected that such metal motions will lead to interesting electronic and magnetic properties.

引用

页码：502 / 506

页数：5

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