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The V-centered bicapped hexagonal antiprism structure ( A ), as the most stable geometry of the cationic V 15 ⁺ cluster, is determined by using infrared multiple photo dissociation (IR-MPD) in combination with density functional theory computations. It is found that the A structure can be stabilized by 18 delocalized 3c-2e σ-bonds on outer V₃ triangles of the bicapped hexagonal antiprism surface and 12 delocalized 4c-2e σ-bonds on inner trigonal pyramidal V₄ moiety, and the features are related to the strong p - d hybridization of the cluster. The total magnetic moments on the cluster are predicted to be 2.0 µ  B , which come mainly from the central vanadium atom.

First-Principles Study of Structural, Electronic and Magnetic Properties of Metal-Centered Tetrahexahedral V15+ Cluster