First-Principles Study of Structural, Electronic and Magnetic Properties of Metal-Centered Tetrahexahedral V(15)(+) Cluster

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...

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Detalles Bibliográficos
Autores principales: Li, Xiaojun, Ren, Hongjiang, Huang, Xinwei, Li, Shuna
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2017
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5535230/
https://www.ncbi.nlm.nih.gov/pubmed/28665337
http://dx.doi.org/10.3390/nano7070164
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author Li, Xiaojun
Ren, Hongjiang
Huang, Xinwei
Li, Shuna
author_facet Li, Xiaojun
Ren, Hongjiang
Huang, Xinwei
Li, Shuna
author_sort Li, Xiaojun
collection PubMed
description 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 V(3) triangles of the bicapped hexagonal antiprism surface and 12 delocalized 4c-2e σ-bonds on inner trigonal pyramidal V(4) 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.
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spelling pubmed-55352302017-08-04 First-Principles Study of Structural, Electronic and Magnetic Properties of Metal-Centered Tetrahexahedral V(15)(+) Cluster Li, Xiaojun Ren, Hongjiang Huang, Xinwei Li, Shuna Nanomaterials (Basel) Article 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 V(3) triangles of the bicapped hexagonal antiprism surface and 12 delocalized 4c-2e σ-bonds on inner trigonal pyramidal V(4) 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. MDPI 2017-06-30 /pmc/articles/PMC5535230/ /pubmed/28665337 http://dx.doi.org/10.3390/nano7070164 Text en © 2017 by the authors. Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license (http://creativecommons.org/licenses/by/4.0/).
spellingShingle Article
Li, Xiaojun
Ren, Hongjiang
Huang, Xinwei
Li, Shuna
First-Principles Study of Structural, Electronic and Magnetic Properties of Metal-Centered Tetrahexahedral V(15)(+) Cluster
title First-Principles Study of Structural, Electronic and Magnetic Properties of Metal-Centered Tetrahexahedral V(15)(+) Cluster
title_full First-Principles Study of Structural, Electronic and Magnetic Properties of Metal-Centered Tetrahexahedral V(15)(+) Cluster
title_fullStr First-Principles Study of Structural, Electronic and Magnetic Properties of Metal-Centered Tetrahexahedral V(15)(+) Cluster
title_full_unstemmed First-Principles Study of Structural, Electronic and Magnetic Properties of Metal-Centered Tetrahexahedral V(15)(+) Cluster
title_short First-Principles Study of Structural, Electronic and Magnetic Properties of Metal-Centered Tetrahexahedral V(15)(+) Cluster
title_sort first-principles study of structural, electronic and magnetic properties of metal-centered tetrahexahedral v(15)(+) cluster
topic Article
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5535230/
https://www.ncbi.nlm.nih.gov/pubmed/28665337
http://dx.doi.org/10.3390/nano7070164
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