Conclusions
The structures, relative stability, and electronic properties of the
lowest-energy AlBen (n = 1–12) clusters
were systematically studied by high-level ab initio and density
functional theories. The geometry transformation from planar to
steroescopic occurs at AlBe3 in this series. The
impurity Al atom prefers to reside ouside the host
Ben cluster until n = 12 and only slightly
affects the configuration of the latter. NBO analysis reveals that
0.167~2.403|e| charge flows from the
host Ben to the Al atom, which might be due to
the larger electronegativity of Al than Be. The evolutions ofEb , Δ2E , ΔE ,E ad, and HOMO-LUMO gap with cluster size show
special stability of AlBe3 and AlBe8among the AlBen clusters. Moreover, a comparison
has been made between AlBen and pure beryllium
clusters, and it is found that substituting an Al atom for a Be atom in
Ben +1 results in enhanced binding energy and
polarizability but decreased chemical hardness of the system.