Abstract
All electron density functional theory with gradient corrections to the exchange and correlation functionals has been used to investigate the properties of small neutral and cationic vanadium clusters. The energetically favorable structures of vanadium clusters are found to be those with maximized average coordinations. The binding energy is found to increase monotonically with the number of atoms in the cluster and it is predicted that a significantly large number of atoms is needed to reproduce the bulk cohesive energy. Except for the neutral vanadium tetramer, the preferred decay channels for all the neutral and cationic clusters contain the vanadium atom. The average magnetic moment per atom is found to oscillate with cluster size, with an upper bound of 0.33 μB in the range from V4 to V9. Results have been compared, in detail, with available experimental and theoretical data.
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