Density functional theory study of the structures, electronic states and stabilities of Al n Pt (n = 1–15) clusters

The binding energy, dissociation energy, ionization potentials, electron affinities, gap and stability of small AlnPt (n = 1–15) clusters, in comparison with pure aluminum clusters have been systematically investigated by means of density functional calculations at the B3LYP level. The growth patten for AlnPt clusters is that the Pt atom substituted the surface atom of the Aln + 1 clusters for n 13. We also find that the impurity Pt atom causes local structural distortion due to different atomic radii and different bonding characteristics. The clusters with total atom numbers of 2, 7, and 11 exhibit high stability.