Theoretical Study on Geometrical and Electronic Properties of Anionic and Neutral V2O6 Clusters

The geometrical and electronic properties of the anionic and neutral V2O6 clusters were studied with the spin unrestricted hybrid density functional B3LYP method. The calculated ground states of both clusters are different from the previous theoretical results. The ground state of V2O6^- is found to be a doublet with C2v symmetry, while a doublet with D2h symmetry was previously obtained by Vyboishchikov and Sauer. For neutral V206, the ground state is an open-shell singlet with D2h symmetry whose energy is very close to that of the triplet state. In contrast, a closed-shell singlet with D2h symmetry was obtained by Vyboishchikov and Sauer, and Calatayud et al. found a triplet ground state with Cs symmetry. Moreover, the calculated adiabatic and vertical detachment energies of the anion cluster are in much better agreement with the experimental results of photoelectron spectroscopy than previous theoretical values.