OPTIMIZED STRUCTURES OF C-60O AND C-60O2 CALCULATED BY A DAMPED MOLECULAR-DYNAMICS OPTIMIZATION SCHEME

被引：56

作者：

MENON, M

SUBBASWAMY, KR

机构：

[1] Department of Physics and Astronomy, University of Kentucky, Lexington

来源：

CHEMICAL PHYSICS LETTERS | 1993年 / 201卷 / 1-4期

关键词：

D O I：

10.1016/0009-2614(93)85077-2

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：

A newly developed universal parameter tight-binding molecular dynamics technique is used to optimize the structure of C60O and C60O2. The most stable complex for C60O is found to be the epoxide, in agreement with experimental results. Incorporation of two oxygens is found to break an underlying carbon-carbon bond. The electronic structures and Mulliken populations are also presented.

引用

页码：321 / 325

页数：5

共 7 条

[1]

[Anonymous], ELECTRONIC STRUCTURE

[2] SYNTHESIS AND CHARACTERIZATION OF (C60)O, THE 1ST FULLERENE EPOXIDE [J].