AM1 PREDICTION OF THE EQUILIBRIUM GEOMETRY OF SI60

被引：48

作者：

PIQUERAS, MC

CRESPO, R

ORTI, E

TOMAS, F

机构：

[1] Department of Physical Chemistry, University of Valencia, 46100 Burjassot, Valencia, Dr. Moliner

来源：

CHEMICAL PHYSICS LETTERS | 1993年 / 213卷 / 5-6期

关键词：

D O I：

10.1016/0009-2614(93)89150-G

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：

AM1 calculations have been carried out to determine the equilibrium geometry of Si60. The predicted I(h) geometry shows that bonds may be clearly identified as single (2.297 angstrom) or aromatic (2.092 angstrom). Several analogies and differences between Si60 and C60 are pointed out. Especially remarkable is the bigger size of the Si60 cluster, which is predicted to have a radius 2 angstrom larger than that of the C60 cluster. Results are compared to other levels of theory.

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页码：509 / 513

页数：5

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