Electronic and Magnetic Properties of Small Nickel Clusters <scp>Ni</scp><i>_n</i> (<i>n</i> ≤ 15): First Principle Study

ABSTRACT Theoretical study on the structure and electronic properties of small Ni n ( n ≤ 15) clusters has been carried out in the framework of density functional theory. The equilibrium geometries, the bond length, average binding energy, and magnetic moment per atom of these clusters were calculated in detail. The clusters constitute an intermediate state of matter between the isolated atoms and the massive condensed phase, and they do not mimic the bulk structure and shows significant geometrical changes with size. The binding energy per atom increases monotonically with size, and the magnetic moment oscillates with the size. The more stable structures are closed structures with inter atomic distances between 2.13 and 2.76 Å. The Ni 2 , Ni 7 , Ni 9 , Ni 12 , and Ni 14 clusters are more stable than their neighboring clusters, and the most favorable channel for nickel clusters is the Ni 14 cluster.