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

The equilibrium geometries, stabilities and electronic properties of Ben+1n+1 and BennLi (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+1n+1 and BennLi clusters. Our calculations demonstrate that Li impurity increases the polarizabilities of Ben+1n+1 clusters.