Bonding nature of Si7 bicapped pentagon cluster:: Ab-initio study

被引：5

作者：

Eguchi, H ^{[1
]}

Tsumuraya, K

Nagano, T

Kihara, S

机构：

[1] Ishikawajima Harima Heavy Ind Co Ltd, Res Lab, Tokyo 1358732, Japan

[2] Meiji Univ, Dept Mech Sci & Syst Engn, Sch Sci & Engn, Kawasaki, Kanagawa 2148571, Japan

来源：

MATERIALS TRANSACTIONS JIM | 1999年 / 40卷 / 11期

关键词：

silicon cluster; ab-initio molecular dynamics; pseudopotentials; planewaves; the Laplacian analysis;

D O I：

10.2320/matertrans1989.40.1198

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

We clarify the bonding nature in the bicapped pentagon Si, cluster in terms of the Laplacian field of the charge density. The field is effective in identifying the bonding nature in the crystalline state. The held analysis clarifies the bonding nature in the cluster; the bonding between the capped atoms has the strongest covalent nature among the three kinds of bonding and the bonding between the edge atoms on the pentagon has the weakest covalent character among them. The second derivative of the charge density gives no information on the bonding nature.

引用

页码：1198 / 1204

页数：7

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