Structural, electronic, and magnetic properties of small vanadium clusters

Using an empirical many-body potential and a genetic algorithm, the geometries of small V-3 to V-19 clusters have been optimized. We find that the clusters do not mimic the bulk structure and undergo significant geometrical changes with size. Based on the optimization geometries, the d electronic structure and magnetic properties of V clusters are studied, by using a Hubbard tight-binding model Hamiltonian in the unrestricted Hartree-Fock approximation. The calculated average magnetic moments for these clusters are consistent with the upper limits obtained from experiments. The total density of states (TDOS) and the local density of states (LDOS) of d electrons shed light on the evolution of the electronic properties.