Nickel and copper doped palladium clusters from a first-principles perspective

A complete study on the evolution of structures and the variation of the energy properties of MPdn-1 (M = Ni and Cu; n = 2-13) clusters is presented. The study was performed employing auxiliary density functional theory. The obtained results were compared with the results of Pd-n clusters studied with the same methodology. For each cluster size, several structures were studied to determine the lowest energy structures. The initial structures for the geometry optimization were taken along ab initio Born-Oppenheimer molecular dynamics trajectories. Different potentials energy surfaces were studied. All cluster structures were fully optimized without any symmetry restriction. Stable structures, frequencies, spin multiplicities, averaged bond lengths, spin density plots, different energy properties, dipole and magnetic moments as well as charge transfers are reported. This investigation indicates that the palladium clusters doped with a Ni atom are the most stable and potentially the most chemical active ones.