On the structural and electronic properties of hexanuclear vanadium oxide clusters V6O n −/0 (n =12–15): Is V6O12 cluster planar or cage-like?

Highlights: [•] DFT calculations are applied to verify the ground states of V6O n −/0 clusters. [•] The V6O n −/0 clusters appear to prefer the polyhedral cage structures. [•] Generalized Koopmans’ theorem is applied to simulate the photoelectron spectra. [•] Spin density analyses show that the spin densities of V6O n − favor the V3+ site. [ABSTRACT FROM AUTHOR]