Comparative study of Al n−1 X ( n=1–9 and 13, X=Li, Al and Sb) clusters: density functional theory based molecular dynamics simulation study

Abstract

Equilibrium geometries and energetics of Al n−1 Sb ( n=1–9 and 13) clusters have been calculated and the results are compared with those obtained for Al n−1 Li and Al n clusters. Addition of the Li atom to the Al n−1 cluster does not affect its geometry and it caps one of its triangular faces. The geometries of Al n−1 Sb clusters are similar to those of Al n clusters. Both Al 12Sb and Al 12Li have icosahedral geometry with Li and Sb atoms placed at the vertex and central positions, respectively. The average binding energy for Al n−1 Sb clusters is more than that of Al n−1 Li and Al n clusters. The dissociation energy for Sb in Al n−1 Sb is more than that of the Al and Li atom in Al n and Al n−1 Li clusters, respectively.