Stabilities, electronic and magnetic properties of Cu-doped nickel clusters: a DFT investigation

Abstract

ABSTRACTIn this paper, we investigate the electronic and magnetic properties of Cu-doped nickel clusters by means of density functional theory. The stabilities of these clusters have also been studied in terms of the binding energies, second-order difference of energies, fragmentation energies and HOMO–LUMO energy gaps. The obtained results reveal that the N4Cu, N5Cu and Ni7Cu clusters are found to be more stable that than all other clusters. Higher HOMO–LUMO gap was observed for Ni5Cu cluster (2.265 eV), indicating its higher chemical stability. A half-metallic behaviour has also been observed for the NinCu clusters, which suggests that these clusters can be employed as nanocatalysts for several catalytic processes, particularly for hydrogenation and dehydrogenation reactions. The magnetism calculations show that the magnetic moment is mostly located on the Ni atoms, and the contribution of the Cu atom to the total magnetic moment in the NinCu clusters is very small. Furthermore, partial density of states analysis indicates that the 3d orbitals in Ni atoms are mostly responsible for the magnetic behaviour of these clusters, and the s orbitals have a very little contribution to the total magnetic moment.