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

► Structural and electronic properties of AunSn (n = 2-13) clusters. ► Growth pattern of Sn doped Au clusters are different than free Aun cluster. ► AunSn shows 3D ground state geometries from n = 12 onwards. ► Enhanced contribution of Au p-orbital in bonding. ► Significant charge transfer from Sn to the gold atoms.