title: Theoretical study of aluminum arsenide clusters: equilibrium geometries and electronic structures of Al(n)As(n) (n=1-4).
abstract: The geometry, electronic configurations, harmonic vibrational frequencies and stability of the structural isomers of Al(n)As(n) clusters (n=1-4) have been investigated using density functional theory. For dimers and trimers, the lowest energy structures are planar cumulenic rings (IIs, VIs) with D(nh) symmetry. The caged structure with T(d) symmetry (IXs) lie lowest in energy among the tetramers. The AlAs bond dominates the structures for many isomers so that one preferred dissociation channel is loss of the AlAs monomer. The atomic charges, hybridization and chemical bonding in the different structures are also discussed. Comparisons with valence-isoelectronic Si(2n), Al(n)P(n) and Ga(n)As(n) clusters of same size, the properties of the aluminum arsenide clusters are analogous to those of their corresponding Al(n)P(n), Si(2n) counterparts. The results can explain the modification and refinement of Si phase in AlSi alloy in the molecular level.
authors.affiliation: Department of Chemistry, Shandong Institute of Light Industry, Shandong, Jinan 250100, PR China. QYH88@EYOU.COM
authors.forename: Yuhui
authors.initials: Y
authors.lastname: Qu
authors.forename: Wanyong
authors.initials: W
authors.lastname: Ma
authors.forename: Xiufang
authors.initials: X
authors.lastname: Bian
authors.forename: Hongwei
authors.initials: H
authors.lastname: Tang
authors.forename: Weixing
authors.initials: W
authors.lastname: Tian
mesh_terms: D017607:Aluminum Compounds / Q000737:chemistry*; D001152:Arsenicals / Q000737:chemistry*; D003198:Computer Simulation; D019281:Dimerization; D004583:Electrons; D007536:Isomerism; D008962:Models, Theoretical; D015394:Molecular Structure
chemical_list: D017607:Aluminum Compounds; D001152:Arsenicals