Structure and Stability of Clusters Au_nMg (n=1~8)

The equilibrium structures, stabilities of Au_nMg(n=1~8)clusters are investigated using density functional theory at the PW91 level. Through optimizing the geometric configuration of clusters, the ground-state Au_nMg(n=1~8)clusters possess a two-dimensional structure. The relative stability of the ground-state Au_nMg clusters is analyzed based on the averaged binding energy, second-order difference of energy, and HOMO-LUMO energy gaps.It is found that Au₇Mg possesses higher chemical activity while Au₂Mg possesses higher stability.