Influence of Sn interaction on the structural evolution of Au clusters: A first principles study

Here we report the structural and electronic properties of AunSn (n = 2–13) clusters by using pseudo-potential and LCAO–MO method. A comparison between the structures of Aun and AunSn clusters reveals that while Aun clusters favor planar isomers up to n = 13, AunSn clusters follow a different trend; 3D structure for n = 3 and 4, quasi planar in the size range n = 5–11, and again 3D isomers from n = 12 onwards. Enhanced contribution of Au p-orbital and significant charge transfer from Sn to the gold atoms is attributed for such interesting growth pattern of AunSn clusters.