Ab Initio Study of Structure and Stability of M2Al2 (M = Cu, Ag, and Au) Clusters

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doi:10.1071/CH06436

Ab Initio Study of Structure and Stability of M₂Al₂ (M = Cu, Ag, and Au) Clusters

FengLi Liu ^A ^B, YongFang Zhao ^A ^C, XinYing Li ^A, FengYou Hao ^A

^A Center for Condensed Matter Science and Technology, Harbin Institute of Technology, Harbin 150080, China.
^B College of Physical Science and Technology, Heilongjiang University, Harbin 150080, China.
^C Corresponding author. Email: xgjing@hit.edu.cn





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Australian Journal of Chemistry 60(3) 184–189 http://dx.doi.org/10.1071/CH06436
Submitted: 16 November 2006 Accepted: 15 January 2007 Published online: 2 April 2007

Abstract

Coinage metal aluminium clusters M₂Al₂ (M = Cu, Ag, and Au) were studied by Hartree–Fock (HF) and second-order Møller–Plesset perturbation theory (MP2) with pseudopotentials. It was found that the butterfly structure with C_2v (¹A₁) symmetry is more stable than the planar structure, and Au₂Al₂ is the most stable of the title species. The binding energies and the highest occupied molecular orbital and the lowest unoccupied molecular orbital (HOMO–LUMO) gap are evaluated, which indicates that doping clusters M₂Al₂ are more stable than the pure clusters M₄ (M = Cu, Ag, and Au). Electron correlation and relativistic effects stabilize the present species.