Density functional study of ternary Au_xAg_yCu_z and Au_xAg_yCu_z⁺ clusters (x + y+z = 5, 6)

Abstract

We report a theoretical investigation of neutral Au_xAg_yCu_z and cationic Au_xAg_yCu_z⁺ ternary clusters, for x + y+z = 5 and 6. Our study is performed within density functional theory at the TPSSTPSS/SDD level. The geometries, chemical order, binding energy, mixing energy, second difference in the energy, adiabatic ionisation potential of these clusters are evaluated as a function of the whole concentration range. The most probable dissociation channels and the corresponding dissociation energies for the most stable clusters are also determined and discussed.