Ab initio molecular orbital theory study of GaAs clusters: The geometry

被引：0
作者：
Korambath, PP [1 ]
Singaraju, BK [1 ]
Karna, SP [1 ]
机构：
[1] USAF, Res Lab, Kirtland AFB, NM 87117 USA
来源：
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY | 2000年 / 77卷 / 02期
关键词：
GaAs clusters; structure and stability; charge trapping;
D O I：
10.1002/(SICI)1097-461X(2000)77:2<563::AID-QUA8>3.0.CO;2-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：
We have studied the structure and geometry of neutral and charged atomic clusters consisting of Ga and As atoms via ab initio Hartree-Fock (HF) and second-order Mowller-Plesset methods. The GamAsn cluster with m not equal n composition prefers a nontetrahedral geometry in the charge neutral (q = 0) state. These clusters tend to be stable in tetrahedral geometry when appropriately charged. The GamAsn cluster with m = n composition (1:1 ratio of Ga to As atoms) tends to be stable in a tetrahedral geometry in the charge neutral (q = 0) state. With increasing size of the cluster, the geometry of GanAsn cluster approaches the zinc-belende-type crystalline structure. (C) 2000 John Wiley & Sons, Inc.
引用
收藏
页码：563 / 573
页数：11
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