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

Publication date: Available online 31 March 2018 Source:Computational and Theoretical Chemistry Author(s): Shuang Zhao, YunLai Ren, KaiSheng Yao, XinZhe Tian, JianJi Wang, JunNa Liu Full range of Au and Ag doped Pd clusters, Pd x Au y Ag z 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. Graphical abstract

Source: Computational and Theoretical Chemistry - April 1, 2018 Category: Chemistry Source Type: research