Abstract
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 Møller–Plesset methods. The GamAsn cluster with m≠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. © 2000 John Wiley & Sons, Inc. Int J Quant Chem 77: 563–573, 2000
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