A density functional study of phosphorus-doped gold clusters: AunP− (n = 1–8)

Abstract

The geometries of phosphorus-doped gold clusters, Au_nP⁻ (n = 1–8), have been investigated using different density functionals and basis sets. B3LYP and PBE functionals with 4 basis sets (aug-cc-pVDZ, 6-311++G**, CRENBL ECP and LANL2DZ ECP) are chosen for geometry optimisation. Many low-lying structures are obtained for anionic Au_nP⁻ clusters. For Au_nP⁻ (n = 1–7) clusters, each level gives the same global minimum structure. It is found that the evolutionary path of phosphorus-doped gold clusters differs from that of pure gold clusters. Phosphorus atoms induce changes in the structure of pure gold clusters in small cluster sizes. Various 2D–3D structures of doped clusters are also investigated. Clusters with an odd number of gold atoms tend to yield planar 2D structures, while those with an even number of gold atoms tend to yield 3D structures.