Elementary processes in pressure-induced polymerization of C60

被引：24
|
作者：
Ozaki, T [1 ]
Iwasa, Y
Mitani, T
机构：
[1] Japan Adv Inst Sci & Technol, Tatsunokuchi, Ishikawa 92312, Japan
[2] Univ Tokyo, Inst Solid State Phys, Supercomp Ctr, Tokyo, Japan
来源：
CHEMICAL PHYSICS LETTERS | 1998年 / 285卷 / 5-6期
基金：
日本学术振兴会;
关键词：
D O I：
10.1016/S0009-2614(98)00073-6
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：
Pressure-induced polymerization in crystalline C-60 has been investigated theoretically within a semi-empirical quantum chemical method. The model calculations reveal that distortion of the C-60 molecules plays an essential role in the pressure-induced polymerization. The drastic difference in experimental conditions for the polymerization and the depolymerization are reasonably explained from the model calculation. (C) 1998 Published by Elsevier Science B.V.
引用
收藏
页码：289 / 293
页数：5
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