Structure and Stability of Clusters AunMg (n=1~8)
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Abstract
The equilibrium structures, stabilities of AunMg(n=1~8)clusters are investigated using density functional theory at the PW91 level. Through optimizing the geometric configuration of clusters, the ground-state AunMg(n=1~8)clusters possess a two-dimensional structure. The relative stability of the ground-state AunMg 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.
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