Density Functional Theory Study of Structure and Electronic Properties of MgBe_n(n=2-12)Clusters

摘要

Determinations of the lowest energy structures and electronic properties of MgBe_n(n=2-12)clusters were carried out by using density-functional theory. It was found that MgBe_3 and MgBe_9 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 MgBe_n(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_n clusters. By analyzing electronic properties of MgBe_n(n=2-12)clusters,it can be concluded that Mg-doped reduces the stabilities of Be clusters.