GEOMETRICAL AND ELECTRONIC STRUCTURES OF VANADIUM CLUSTERS, AND THEIR EVOLUTION FROM MOLECULAR TO BULK PHASE

摘要: We have optimized the geometrical structures of vanadium clusters Vn and discussed their evolution with cluster sizes in average nearest-neighbor distances, coordination numbers, binding energies, ionization potential, electron affinities, density states, valence band width, magnetic moments using functional theory.We found that from V2 to V9 distinctly molecular behaviour dramatic size variations; V13, V15, V19 are transition regions features bulk structures, V27 V51 possess almost properties.