Density functional theory study of structure and electronic properties of MgBen (n=2-12) clusters

Determinations of the lowest energy structures and electronic properties of MgBen (n=2-12) clusters were carried out by using density-functional theory. It was found that MgBe3 and MgBe9 clusters with higher binding energy and larger HOMO-LUMO gap are more stable than the neighboring clusters. The electronic properties from van der Waals to covalent and bulk metallic behavior in MgBen, (n=2-12) clusters are discussed with the evolution of the size, and the data indicates Magnesium-doped Beryllium clusters already early appear some metallic-like features than host Be clusters. By analyzing electronic properties of MgBen (n=2-12) clusters, it can be concluded that Mg-doped reduces the stabilities of Be clusters.