Ab Initio Theoretical Investigation on the Geometrical and Electronic Structures of Gallium Aurides: GaAun0/- and Ga2Aun0/-  (n=1–4). (9th June 2015)

• Record Type: Journal Article
• Authors: Yao, Wen-Zhi; Yao, Jian-Bin; Li, Si-Dian
• Other Names: Sun Jian Academic Editor.
• Is Part Of: Journal of nanomaterials. Volume 2015(2015)
• Publication Date: 2015-06-09
• Subjects: Nanostructured materials -- Periodicals; Nanotechnology -- Periodicals; Nanomatériaux; Nanostructured materials; Nanotechnology; Nanostructures; Nanotechnology; Periodicals; Fulltext; Internet Resources; Periodicals; 620.115
• DOI: 10.1155/2015/406314
• Languages: English
• ISSNs: 1687-4110

Abstract

Abstract : This study presents a systematic investigation of the geometric and electronic properties of GaAu n 0 / - and Ga2 Au n 0 / - ( 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. GaAu n 0 / - ( n = 1–4) clusters with n -Au terminals and Ga2 Au n 0 / - ( n = 1–4) clusters with bridged Au atoms possess geometric structures and bonding patterns similar to those of the corresponding gallium hydrides GaH n 0 / - and Ga2 H n 0 / - . Ga–Au interaction is predicted to occur through highly polar covalent bonds in monogallium aurides. In contrast to the highly symmetric ground states ofC 2 v Ga2 Au, C 2 v Ga2 Au2, andD 3 h Ga2 Au3, C 3 v Ga2 Au4 is composed of strong interactions between a Ga + cation and the face of a tetrahedral GaAu 4 − 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.