La2@C80:: is the circular motion of two La atoms controllable by exohedral addition?

被引：68

作者：

Kobayashi, K ^{[1
]}

Nagase, S

Maeda, Y

Wakahara, T

Akasaka, T

机构：

[1] Inst Mol Sci, Dept Theoret Studies, Okazaki, Aichi 4448585, Japan

[2] Tokyo Gakugei Univ, Dept Chem, Tokyo 1848501, Japan

[3] Univ Tsukuba, Ctr Tsukuba Adv Res Alliance, Tsukuba, Ibaraki 3058577, Japan

来源：

CHEMICAL PHYSICS LETTERS | 2003年 / 374卷 / 5-6期

关键词：

D O I：

10.1016/S0009-2614(03)00750-4

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：

Density functional calculations are carried out for the La-2@C-80 derivatives to investigate whether the motion of metals encapsulated inside fullerenes is controlled by exohedral addition. It is shown that the three-dimensional random motion of two La atoms in La-2@C-80 can be restricted to the circular motion in a plane by attaching electron-donating molecules on the outer surface of the C-80 cage. It is expected that the two-dimensional circular motion will help to induce a unique electronic or magnetic field. (C) 2003 Elsevier Science B.V. All rights reserved.

引用

页码：562 / 566

页数：5

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