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

ABSTRACT: The V-centered bicapped hexagonal antiprism structure (A), as the most stable geometry of the cationic V15? 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 ?-bonds on outer V? triangles of the bicapped hexagonal antiprism surface and 12 delocalized 4c-2e ?-bonds on inner trigonal pyramidal V? 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 µB, which come mainly from the central vanadium atom.

SUBMITTER: Li X 

PROVIDER: S-EPMC5535230 | biostudies-literature | 2017 Jun

REPOSITORIES: biostudies-literature

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First-Principles Study of Structural, Electronic and Magnetic Properties of Metal-Centered Tetrahexahedral V<sub>15</sub>⁺ Cluster.

Li Xiaojun X   Ren Hongjiang H   Huang Xinwei X   Li Shuna S  

Nanomaterials (Basel, Switzerland) 20170630 7

The V-centered bicapped hexagonal antiprism structure (<b>A</b>), as the most stable geometry of the cationic V<sub>15</sub>⁺ cluster, is determined by using infrared multiple photo dissociation (IR-MPD) in combination with density functional theory computations. It is found that the <b>A</b> 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  ...[more]

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