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Journal of Nanomaterials
Volume 2015, Article ID 406314, 10 pages
Research Article

Ab Initio Theoretical Investigation on the Geometrical and Electronic Structures of Gallium Aurides: and   

1Department of Environmental and Municipal Engineering, North China University of Water Conservancy and Electric Power, Zhengzhou 450011, China
2Department of Information Engineering, North China University of Water Conservancy and Electric Power, Zhengzhou 450011, China
3Institute of Molecular Science, Shanxi University, Taiyuan 030001, China

Received 20 June 2014; Accepted 30 July 2014

Academic Editor: Jian Sun

Copyright © 2015 Wen-Zhi Yao et al. This is an open access article distributed under the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.


This study presents a systematic investigation of the geometric and electronic properties of GaA and Ga2A (n = 1–4) clusters based on density functional theory and wave function theory. Detailed orbital analyses, adaptive natural density partitioning, and electron localization function analyses are performed and relevant results are discussed. GaA (n = 1–4) clusters with n-Au terminals and Ga2A (n = 1–4) clusters with bridged Au atoms possess geometric structures and bonding patterns similar to those of the corresponding gallium hydrides Ga and Ga2. Ga–Au interaction is predicted to occur through highly polar covalent bonds in monogallium aurides. In contrast to the highly symmetric ground states of Ga2Au, Ga2Au2, and Ga2Au3, Ga2Au4 is composed of strong interactions between a Ga+ cation and the face of a tetrahedral GaA anion. The adiabatic and vertical detachment energies of the anions under study are calculated to facilitate their experimental characterization. Geometric and electronic structural comparisons with the corresponding gallium hydrides are conducted to establish an isolobal analogy between gold and hydrogen atoms.