HOW FREE ARE ENCAPSULATED ATOMS IN C60

被引：80

作者：

LI, YS

TOMANEK, D

机构：

[1] MICHIGAN STATE UNIV, DEPT PHYS & ASTRON, E LANSING, MI 48824 USA

[2] MICHIGAN STATE UNIV, CTR FUNDAMENTAL MAT RES, E LANSING, MI 48824 USA

来源：

CHEMICAL PHYSICS LETTERS | 1994年 / 221卷 / 5-6期

关键词：

D O I：

10.1016/0009-2614(94)00297-5

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 calculate the interaction between encapsulated Li, K and O atoms and the C60 cage in M@C60 endohedral complexes from first principles. The M-C60 bond is purely ionic for K, and has only a small covalent contribution for Li. The K and Li atoms are confined within the nearly sperical potential well, and exhibit low-frequency rolling and high-frequency rattling vibrational modes. Oxygen prefers to bind on a C-C bridge site by a strongly covalent epoxy bond which locally modifies the cage and leads to a large anisotropy in the O-C60 interaction potential.

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页码：453 / 458

页数：6

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