Density functional study on structures, stabilities, electronic and magnetic properties of NbnO (n = 3–10) clusters

The density functional theory has been employed to investigate the geometrical structures, relative stabilities, electronic and magnetic properties of NbnO (n = 3–10) clusters. The ground state structure are obtained by adding one O atom to the Nbn clusters or by replacing one Nb atom by O atom in Nbn+1 clusters. The results of binding energy and the second difference in energy show Nb7O and Nb9O have strong stability. According to the natural population analysis, O atom attracts about 0.8 e charges from its neighboring Nb atoms. The magnetism of the NbnO clusters mostly stems from the contribution of 4d orbital of Nb atoms.