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 AlBen (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 Ben
framework and its maximum coordination number is six. Besides, the
geometries of AlBen bear close resemblance to
either local or global minimum structures of
Ben+1. The AlBe3
and AlBe8 clusters exhibit high relative stability among
the AlBen 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
Ben+1 clusters,
AlBen exhibit larger binding energy values,
whereas they are more polarizable.