A theoretical study on the strong codimer of C60 and Si60, C58Si58

被引：4
|
作者：
Türker, L [1 ]
机构：
[1] Middle E Tech Univ, Dept Chem, TR-06531 Ankara, Turkey
来源：
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM | 2001年 / 545卷
关键词：
C58Si58; strong dimer; C-60; Si-60; AM1; calculations;
D O I：
10.1016/S0166-1280(01)00409-2
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：
The strong codimer Of C-60 and Si-60 that is C58Si58 is considered for AM1 type semiempirical molecular orbital treatment at the, restricted Hartree-Fock level. The results reveal that C58Si58 structure should be highly endothermic but a stable molecule. The structure is expected to have some nonlinear properties. (C) 2001 Elsevier Science B.V. All rights reserved.
引用
收藏
页码：151 / 155
页数：5
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