An Ab initio study on effects of doping into Pt13 cluster with Ag, Ir and Pd

It is well known that doping is an efficient tool to modify the properties of clusters. Here, the results of the ab initio calculations on the effects of substitutional doping of Ag, Ir, and Pd atoms on the atomic and electronic structure of Pt13 cluster are reported. The plane wave method and spin-polarized Exchange-correlation function have been used to study the various low-lying isomers of Pt13 and to identify the lowest energy structures of the doped clusters. Moreover, this work involves studying about different doping sites and different magnetization values, exclusively for each isomer. Doing this way, the stability of the atom cluster has been analyzed and that is based on the low energy of the isomers calculated by the total energy with spin-polarized, lowest values of HOMO-LUMO gap, and higher values of the binding energy of each atom in the Pt13 cluster structure. The resulting lowest energy structures show that in the case of Pt12Ir, the lowest energy isomer changes compared to the Pt12Ag and Pt12Pd clusters. Further, Bader charge analysis has been performed for calculating the charge transfer between the dopant and the host cluster which shows a charge transfer from −1.37 to +0.74 e. The study also reports about the changes that had happened in the electronic structure and magnetic properties of the Pt13 cluster due to the dopant. This work helps to understand about the energy changes that occur during magnetic moment variations on the atomic cluster, DoS, and about analyzing this energy changes while spinning the atoms. •Effects of substitutional doping of Ag, Ir and Pd atoms with atomic structure of Pt13 cluster.•Study on several low-lying isomers of Pt13 cluster to identify the lowest energy structures of the doped clusters using Exchange-correlation functional methods.•Changes in energy by varying the magnetic moments on the cluster in order to obtain the lowest energy spin isomer.•Usage of Double Triangle, a distorted CDT, FCC-1, Double pyramid, Icosahedron and Decahedron. Total energy calculation on Vertex, Capping and Center doping sites on each isomer.