Geometric and electronic properties of small vanadium clusters: A density functional study

The geometric and electronic properties of vanadium clusters in the range from $V_2$ to $V_8$ have been investigated using the density functional theory, and an LCAO approach for the expansion of the electronic wavefunctions. The optimized low energy isomers are found to be three dimensional for clusters larger than the tetramer, and the evaluated bond dissociation energies, ionization potentials and electron affinities are in good agreement with experimental results. All cluster sizes are found to possess low magnetic moments as ground states, which is in contrast with previous suggestions. In the case of $V_3^{-}$ and $V_4^{-},$ a comparison with photo-electron spectra is done by computing the self consistent excitation spectra.