Magnetic properties of Ni13-nAln clusters with n=0-13

Abstract

We report the magnetic properties of small Ni13-nAln clusters with n = 0-13 calculated in the framework of density functional theory. The cluster magnetic moment decreases with the sequential substitution of Ni by Al atoms, which can be attributed to a greater degree of hybridization that forces the pairing of the electrons in the molecular orbitals of Ni and Al. For Ni7Al6, the complete quenching of the cluster magnetic moment appears to be due to the antiferromagnetic alignment of atomic spins as revealed by the spin density plots.