A Systematic Study of Structures, Stability, and Electronic Properties of Alloy Clusters Alben (N = 1–12): Comparison with Pure Beryllium Clusters

Abstract

The geometric structures, energetic and electronic properties of global minima of the AlBe n ( n = 1–12) clusters have been systemically studied by using the hybrid density functional theory [B3LYP] and coupled cluster [CCSD(T)] methods. It is found that the impurity Al atom is externally bound to the host Be n framework and its maximum coordination number is six. Besides, the geometries of AlBe n bear close resemblance to either local or global minimum structures of Be n +1 . The AlBe 3 and AlBe 8 clusters exhibit high relative stability among the AlBe n clusters, which is reflected by the evolutions of average atomic binding energy, dissociation energy, second difference in energy, adsorption energy of Al, and HOMO-LUMO gap with cluster size. In comparison to the pure Be n +1 clusters, AlBe n exhibit larger binding energy values, whereas they are more polarizable.