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

Equilibrium geometries and energetics of Aln−1Sb (n=1–9 and 13) clusters have been calculated and the results are compared with those obtained for Aln−1Li and Aln clusters. Addition of the Li atom to the Aln−1 cluster does not affect its geometry and it caps one of its triangular faces. The geometries of Aln−1Sb clusters are similar to those of Aln clusters. Both Al12Sb and Al12Li have icosahedral geometry with Li and Sb atoms placed at the vertex and central positions, respectively. The average binding energy for Aln−1Sb clusters is more than that of Aln−1Li and Aln clusters. The dissociation energy for Sb in Aln−1Sb is more than that of the Al and Li atom in Aln and Aln−1Li clusters, respectively.