First-principles investigations of the structural, electronic, and magnetic properties of Pt13−nNin clusters

Abstract

Abstract First-principles method based on the density functional theory has been utilized to calculate the structural, electronic and magnetic properties of Pt 13− n Ni n ( n = 0–13) clusters. For Pt 13− n Ni n clusters, Ni atoms are mainly found in the cluster core and Pt atoms are segregated to the cluster surface. The calculated binding energies of Pt 13− n Ni n clusters decrease with increasing Ni concentration. Through the bader charge and difference charge density analyses, it is observed that the small charge transfer is from Ni to Pt. In the total and partial density of states of Pt 13− n Ni n clusters, Pt 5d and Ni 3d orbitals make the main contribution to the electronic states and play an important role in determining the magnetism of Pt 13− n Ni n clusters. From n ⩾ 2, the calculated magnetic moments of Pt 13− n Ni n clusters increase to the maximum (8.34 μ B ) in Pt 2 Ni 11 cluster as a function of Ni concentration and then decrease slightly. The variation in the magnetic behavior of Pt 13− n Ni n clusters can be attributed to the exchange splitting of the energy bands near the Fermi level.