Equilibrium geometries, electronic structure, and magnetic properties of Ni_nSn clusters (n=1-12)

Abstract

Equilibrium geometries and the electronic properties of Ni_nSn (n=1-12) clusters have been studied by using spin density functional theory with generalized gradient approximation. The results show that a single tin impurity enhances the binding energy of the nickel cluster, reduces their magnetic moment, and decreases the ionization potential. We find that the geometries of the host clusters do not change significantly after the addition of the tin atom, except for the case of Ni₆. The tin impurity prefers to sit on sites which can maximize the number of Sn-Ni bonds, and occupies vertex sites.