Density functional theory with the BPW91 functional and def2-TZVP basis sets was used to investigate the geometric structures of VB5 −/0 clusters. By using the bee colony algorithm, 300 initial structures are created for the studied cluster. The geometry optimizations at the BPW91/def2-SVP level result in 18 low-lying isomers in quartet states for the anionic cluster. The results at the BPW91/def2-TZVP level show relative energies and vibrational frequencies for diff erent spin states of 7 isomers of the anionic clusters and 6 isomers of the neutral cluster. It is found that the most stable isomers are A-VB5 −/0 with non-planar pentagonal structure. The adiabatic detachment energy of the anionic cluster and the ionization energy of the neutral cluster are and eV. |
