Structures, stabilities and magnetic moment of small copper-nickel clusters

This paper obtains the lowest-energy geometric structures and theelectronic and magnetic properties of small CuNi$_{N}$ clusters byusing all-electron density functional theory. The calculated resultsreveal that the Cu atom prefers to occupy the apical site when $Nle 9$ and for the clusters with $N=10$, the Cu atom starts toencapsulate in the cage. The CuNi$_{7}$ and CuNi$_{9 }$ are magicclusters. The magnetism correlates closely with the symmetry of theclusters. For these clusters, the charge tends to transfer from thenickel atoms to the copper atoms. It finds that the doping of Cuatom decreases the stability of pure Ni$_{N}$ clusters.