Density-functional theory study of structural and electronic properties of and clusters

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