Structures, stabilities, and electronic properties of Al n Au (n = 1–15) clusters: A density functional study

Abstract

We present density functional calculations of Al n Au clusters for n = 1–15. The growth pattern for Al n Au (n = 1–7, 12, 14, 15) clusters is the Au atom occupying a peripheral position of Al n clusters, and the growth pattern for Al n Au (n = 8, 10 and 13) clusters is Au-substituted Al n+1 clusters. It is found that the Au atom replaces the surface atom of an Al n+1 cluster and occupies a peripheral position. In addition, the ground state structures of Al n Au clusters are more stable than pure Aln clusters. It is found that the Al13Au cluster exhibits high stability.