Chemical Physics Letters, Vol.323, No.5-6, 393-399, 2000
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 I lave been calculated and the results are compared with those obtained for Aln-1Li and Al-n 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 Al-n clusters. Both Aln-1Sb and Aln-1Li 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 Al-n clusters. The dissociation energy for Sb in Aln-1Sb is more than that of the Al and Li atom in Al-n and Aln-1Li clusters, respectively.