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Probing the Structural, Electronic, and Magnetic Properties of Ag(n)V (n = 1–12) Clusters
The structural, electronic, and magnetic properties of Ag(n)V (n = 1–12) clusters have been studied using density functional theory and CALYPSO structure searching method. Geometry optimizations manifest that a vanadium atom in low-energy Ag(n)V clusters favors the most highly coordinated location....
Autores principales: | , , , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
Springer US
2017
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Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5732125/ https://www.ncbi.nlm.nih.gov/pubmed/29247393 http://dx.doi.org/10.1186/s11671-017-2394-0 |
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author | Xiong, Ran Die, Dong Xiao, Lu Xu, Yong-Gen Shen, Xu-Ying |
author_facet | Xiong, Ran Die, Dong Xiao, Lu Xu, Yong-Gen Shen, Xu-Ying |
author_sort | Xiong, Ran |
collection | PubMed |
description | The structural, electronic, and magnetic properties of Ag(n)V (n = 1–12) clusters have been studied using density functional theory and CALYPSO structure searching method. Geometry optimizations manifest that a vanadium atom in low-energy Ag(n)V clusters favors the most highly coordinated location. The substitution of one V atom for an Ag atom in Ag(n + 1) (n ≥ 5) cluster modifies the lowest energy structure of the host cluster. The infrared spectra, Raman spectra, and photoelectron spectra of Ag(n)V (n = 1–12) clusters are simulated and can be used to determine the most stable structure in the future. The relative stability, dissociation channel, and chemical activity of the ground states are analyzed through atomic averaged binding energy, dissociation energy, and energy gap. It is found that V atom can improve the stability of the host cluster, Ag(2) excepted. The most possible dissociation channels are Ag(n)V = Ag + Ag(n − 1)V for n = 1 and 4–12 and Ag(n)V = Ag(2) + Ag(n − 2)V for n = 2 and 3. The energy gap of Ag(n)V cluster with odd n is much smaller than that of Ag(n + 1) cluster. Analyses of magnetic property indicate that the total magnetic moment of Ag(n)V cluster mostly comes from V atom and varies from 1 to 5 μ (B). The charge transfer between V and Ag atoms should be responsible for the change of magnetic moment. |
format | Online Article Text |
id | pubmed-5732125 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2017 |
publisher | Springer US |
record_format | MEDLINE/PubMed |
spelling | pubmed-57321252017-12-18 Probing the Structural, Electronic, and Magnetic Properties of Ag(n)V (n = 1–12) Clusters Xiong, Ran Die, Dong Xiao, Lu Xu, Yong-Gen Shen, Xu-Ying Nanoscale Res Lett Nano Express The structural, electronic, and magnetic properties of Ag(n)V (n = 1–12) clusters have been studied using density functional theory and CALYPSO structure searching method. Geometry optimizations manifest that a vanadium atom in low-energy Ag(n)V clusters favors the most highly coordinated location. The substitution of one V atom for an Ag atom in Ag(n + 1) (n ≥ 5) cluster modifies the lowest energy structure of the host cluster. The infrared spectra, Raman spectra, and photoelectron spectra of Ag(n)V (n = 1–12) clusters are simulated and can be used to determine the most stable structure in the future. The relative stability, dissociation channel, and chemical activity of the ground states are analyzed through atomic averaged binding energy, dissociation energy, and energy gap. It is found that V atom can improve the stability of the host cluster, Ag(2) excepted. The most possible dissociation channels are Ag(n)V = Ag + Ag(n − 1)V for n = 1 and 4–12 and Ag(n)V = Ag(2) + Ag(n − 2)V for n = 2 and 3. The energy gap of Ag(n)V cluster with odd n is much smaller than that of Ag(n + 1) cluster. Analyses of magnetic property indicate that the total magnetic moment of Ag(n)V cluster mostly comes from V atom and varies from 1 to 5 μ (B). The charge transfer between V and Ag atoms should be responsible for the change of magnetic moment. Springer US 2017-12-16 /pmc/articles/PMC5732125/ /pubmed/29247393 http://dx.doi.org/10.1186/s11671-017-2394-0 Text en © The Author(s). 2017 Open AccessThis article is distributed under the terms of the Creative Commons Attribution 4.0 International License (http://creativecommons.org/licenses/by/4.0/), which permits unrestricted use, distribution, and reproduction in any medium, provided you give appropriate credit to the original author(s) and the source, provide a link to the Creative Commons license, and indicate if changes were made. |
spellingShingle | Nano Express Xiong, Ran Die, Dong Xiao, Lu Xu, Yong-Gen Shen, Xu-Ying Probing the Structural, Electronic, and Magnetic Properties of Ag(n)V (n = 1–12) Clusters |
title | Probing the Structural, Electronic, and Magnetic Properties of Ag(n)V (n = 1–12) Clusters |
title_full | Probing the Structural, Electronic, and Magnetic Properties of Ag(n)V (n = 1–12) Clusters |
title_fullStr | Probing the Structural, Electronic, and Magnetic Properties of Ag(n)V (n = 1–12) Clusters |
title_full_unstemmed | Probing the Structural, Electronic, and Magnetic Properties of Ag(n)V (n = 1–12) Clusters |
title_short | Probing the Structural, Electronic, and Magnetic Properties of Ag(n)V (n = 1–12) Clusters |
title_sort | probing the structural, electronic, and magnetic properties of ag(n)v (n = 1–12) clusters |
topic | Nano Express |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5732125/ https://www.ncbi.nlm.nih.gov/pubmed/29247393 http://dx.doi.org/10.1186/s11671-017-2394-0 |
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