Theoretical studies on the structure and aromaticity of Ti2P6(super +)

Cationic cluster Ti2P6(super +) is studied within density functional theory. The structure of this cluster is predicted to be a slightly distorted tetragonal prism and the dissociation energy of this cationic cluster is higher than that of the known compound, [(P5)2Ti](super 2-), because of the different bonding in these two compounds.