First-Principles Study of Structural, Electronic and Magnetic Properties of Metal-Centered Tetrahexahedral V15+ Cluster
| Autor: | Hongjiang Ren, Xinwei Huang, Xiaojun Li, Shuna Li |
|---|---|
| Jazyk: | angličtina |
| Rok vydání: | 2017 |
| Předmět: |
Hexagonal antiprism
General Chemical Engineering vanadium clusters Trigonal pyramidal molecular geometry chemical bondings 010402 general chemistry 01 natural sciences Dissociation (chemistry) electronic structures Metal lcsh:Chemistry Delocalized electron magnetic moments Computational chemistry 0103 physical sciences Moiety General Materials Science 010306 general physics Magnetic moment Chemistry 0104 chemical sciences Crystallography lcsh:QD1-999 visual_art visual_art.visual_art_medium Density functional theory |
| Zdroj: | Nanomaterials, Vol 7, Iss 7, p 164 (2017) Nanomaterials; Volume 7; Issue 7; Pages: 164 |
| ISSN: | 2079-4991 |
| Popis: | 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 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 µB, which come mainly from the central vanadium atom. |
| Databáze: | OpenAIRE |
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