Theoretical investigations of V₃Si₂^-: A D_3h symmetric triangular bipyramidal structure with and double bonding patterns

Quantum chemical calculations are used to investigate the structures and bonding properties of V3Si2-/0 clusters. It is found that V3Si2- anion has a D-3h symmetric triangular bipyramid structure, and V3Si2 neutral has a triangular bipyramid structure with lower C-s symmetry. The Si atoms in the V3Si2- anion interact with the V-3 moiety via two 4c-2e V3Si sigma bonds, three 4c-2e V2Si2 sigma bonds, and one 5c-2e V3Si2 pi bond. Chemical bonding analyses reveal that V3Si2- has sigma and pi double bonding patterns.