Structures and energetics of BenSin and Be2nSin (n=1-4) clusters

被引：18

作者：

Binning, RC ^{[1
]}

Bacelo, DE ^{[1
]}

机构：

[1] Univ Metropolitana, Dept Sci & Technol, Rio Piedras, PR 00928 USA

来源：

JOURNAL OF PHYSICAL CHEMISTRY A | 2005年 / 109卷 / 05期

关键词：

D O I：

10.1021/jp0459413

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 structures and energies of BenSin and Be2nSin (n = 1-4) clusters have been examined in ab initio theoretical electronic structure calculations. Cluster geometries have been established in B3LYP/6-31 G(2df) calculations and accurate relative energies determined by the G3XMP2 method. The two atoms readily bond to each other and to other atoms of their own kind. The result is a great variety of low-energy clusters in a variety of structural types.

引用

页码：754 / 758

页数：5

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