Abstract
Quantum chemical calculations are used to investigate the structures and bonding properties of V3Si2−/0 clusters. It is found that V3Si2− anion has a D3h symmetric triangular bipyramid structure, and V3Si2 neutral has a triangular bipyramid structure with lower Cs symmetry. The Si atoms in the V3Si2− anion interact with the V3 moiety via two 4c-2e V3Si σ bonds, three 4c-2e V2Si2 σ bonds, and one 5c-2e V3Si2 π bond. Chemical bonding analyses reveal that V3Si2− has σ and π double bonding patterns.
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