Electronic structure and magnetic behavior ofNi13clusters

Abstract

Electronic-structure studies on a ${\mathrm{Ni}}_{13}$ cluster have been carried out using a linear-combination-of-atomic-orbitals–molecular-orbital approach within the density-functional formalism. The ground state is shown to be a distorted ${\mathit{D}}_{3\mathit{d}}$ icosahedron. The cluster has a magnetic moment per atom close to the bulk and is marked by a number of higher spin states close to the ground state. Their effect on the observed magnetic behavior is discussed.