Effects of multi-atom doping into Pt13 cluster using Ab initio method

This article mainly intended to investigate the structural and electronic properties of Pt 13 cluster with two atoms doped M (Ag, Ir, and Pd) within the framework of the density functional theory. The plane wave and DoS methods along with spin-polarized exchange–correlation functionals have been used to study the isomers of Pt 11 M 2 -doped clusters mainly to categorize the lowest energy structures. This work is mainly to analyze the advantage/impact on two atoms doping over the single-atom doping. This work also discusses study on placing two doping atoms at adjacent and opposite positions. In addition to this, the atom clusters stability has been examined based on the total energy and binding energy calculations. The comparative analysis of Pt 11 M 2 isomer reveals that adjacent doping positions show the lowest energy than opposite positions. Further study of Bader charge analysis of Pt 11 M 2 cluster indicates charge transfer within the atomic structure ranging from − 1.37 to + 1.17e. Overall, this article outlines the significance of placing the atoms at strategic places of the adjacent site and opposite site of Pt 11 M 2 cluster as well as in obtaining the lowest energy structure.