Exploring the lowest-energy structures of group IV tetra-aurides: XAu 4 (X=C,Si,Ge,Sn)

Abstract

We search for the lowest-energy structure of XAu₄ (X=C, Si, Ge, Sn) clusters and calculate the photoelectron spectrum for the lowest-energy isomer of each species. The gradual destabilization of the tetrahedral geometry from C → Si → Ge → Sn, as well as the structural transition from the tetrahedral to the square planar geometry from SiAu₄ to GeAu₄, indicate that the change of electronic properties in the group IV elements also plays an important role in the structures of Group IV tetra-aurides in addition to the known H/Au analogy in these species.