Stability, structural and electronic properties of ternary Pd Au Ag clusters (x + y + z = 7): A theoretical study

Abstract

Abstract Full range of Au and Ag doped Pd clusters, PdxAuyAgz with x + y + z = 7 in their ground states, are studied using the density functional theory (DFT) at TPSSTPSS method with SDD pseudopotential. The average interatomic distance, chemical order, charge distribution, binding energy, mixing energy, finite difference energy, vertical ionization potential, electron affinity and HOMO-LUMO gap of the ternary clusters are evaluated as a function of the whole concentration range, from which the mutual influences of Au and Ag dopants on the properties of Pd cluster are predicted and analyzed.