Electronic and Magnetic Properties of Small Nickel Clusters Nin (n ≤ 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 Ni₂, Ni₇, Ni₉, Ni₁₂, and Ni₁₄ clusters are more stable than their neighboring clusters, and the most favorable channel for nickel clusters is the Ni₁₄ cluster.