Density-functional theory study of structural and electronic properties of Ben+1 and BenLi (n=2-12) clusters

摘要

The equilibrium geometries, stabilities and electronic properties of Ben+1 and BenLi (n = 2-12) clusters have been systematically investigated by using the density-functional approach at B3LYP/6-31G(d) level. The resulting geometries show that Li prefers to be on the periphery of Be clusters. We also report polarizabilities for both series of Ben+1 and BenLi clusters. Our calculations demonstrate that Li impurity increases the polarizabilities of Ben+1 clusters. (C) 2007 Elsevier B.V. All rights reserved.