A theoretical study of the structure of Ni clusters (NiN)

Abstract

The energetics of nickel clusters (Ni_N, N = 2–100) is studied using the embedded-atom method combined with structure optimization through the variable metric/quasi-Newton optimization method. The developed numerical program is fast and enables the determination of the equilibrium configuration of clusters unbiased by additional assumptions on the start geometries, restrictions on the symmetry, or bond lengths. For each cluster size we examine the binding energy per atom and identify the so-called magic clusters, i.e. the clusters of particularly high stability. The results are found to be in good agreement with those of available experimental and theoretical investigations.