Energetics and stability of small SimCn clusters:: AM1 and PM3 calculations

被引：18

作者：

Erkoç, S ^{[1
]}

Türker, L

机构：

[1] Middle E Tech Univ, Dept Phys, TR-06531 Ankara, Turkey

[2] Middle E Tech Univ, Dept Chem, TR-06531 Ankara, Turkey

来源：

PHYSICA E | 2000年 / 8卷 / 01期

关键词：

silicon-carbide clusters; AM1; method; PM3;

D O I：

10.1016/S1386-9477(00)00117-X

中图分类号：

TB3 [工程材料学];

学科分类号：

0805 ; 080502 ;

摘要：

The energetics and the structural stabilities of small SimCn clusters with m + n = 2-5 have been investigated by AM1 and PM3 type semi-empirical molecular orbital methods within the RHF formalizm. It has been found that small silicon-carbide clusters prefer the linear structure. (C) 2000 Elsevier Science B.V. All rights reserved.

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页码：50 / 56

页数：7

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