First-principle study of structural, electronic and magnetic properties of (FeC)(n) (n = 1–8) and (FeC)(8)TM (TM = V, Cr, Mn and Co) clusters

The structural, electronic and magnetic properties of the (FeC)(n) (n = 1–8) clusters are studied using the unbiased CALYPSO structure search method and density functional theory. A combination of the PBE functional and 6–311 + G* basis set is used for determining global minima on potential energy s...

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Autores principales: Li, Cheng-Gang, Zhang, Jie, Zhang, Wu-Qin, Tang, Ya-Nan, Ren, Bao-Zeng, Hu, Yan-Fei
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Nature Publishing Group UK 2017
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5727526/
https://www.ncbi.nlm.nih.gov/pubmed/29235539
http://dx.doi.org/10.1038/s41598-017-17834-9
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author Li, Cheng-Gang
Zhang, Jie
Zhang, Wu-Qin
Tang, Ya-Nan
Ren, Bao-Zeng
Hu, Yan-Fei
author_facet Li, Cheng-Gang
Zhang, Jie
Zhang, Wu-Qin
Tang, Ya-Nan
Ren, Bao-Zeng
Hu, Yan-Fei
author_sort Li, Cheng-Gang
collection PubMed
description The structural, electronic and magnetic properties of the (FeC)(n) (n = 1–8) clusters are studied using the unbiased CALYPSO structure search method and density functional theory. A combination of the PBE functional and 6–311 + G* basis set is used for determining global minima on potential energy surfaces of (FeC)(n) clusters. Relatively stabilities are analyzed via computing their binding energies, second order difference and HOMO-LUMO gaps. In addition, the origin of magnetic properties, spin density and density of states are discussed in detail, respectively. At last, based on the same computational method, the structures, magnetic properties and density of states are systemically investigated for the 3d (V, Cr, Mn and Co) atom doped (FeC)(8) cluster.
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spelling pubmed-57275262017-12-18 First-principle study of structural, electronic and magnetic properties of (FeC)(n) (n = 1–8) and (FeC)(8)TM (TM = V, Cr, Mn and Co) clusters Li, Cheng-Gang Zhang, Jie Zhang, Wu-Qin Tang, Ya-Nan Ren, Bao-Zeng Hu, Yan-Fei Sci Rep Article The structural, electronic and magnetic properties of the (FeC)(n) (n = 1–8) clusters are studied using the unbiased CALYPSO structure search method and density functional theory. A combination of the PBE functional and 6–311 + G* basis set is used for determining global minima on potential energy surfaces of (FeC)(n) clusters. Relatively stabilities are analyzed via computing their binding energies, second order difference and HOMO-LUMO gaps. In addition, the origin of magnetic properties, spin density and density of states are discussed in detail, respectively. At last, based on the same computational method, the structures, magnetic properties and density of states are systemically investigated for the 3d (V, Cr, Mn and Co) atom doped (FeC)(8) cluster. Nature Publishing Group UK 2017-12-13 /pmc/articles/PMC5727526/ /pubmed/29235539 http://dx.doi.org/10.1038/s41598-017-17834-9 Text en © The Author(s) 2017 Open Access This article is licensed under a Creative Commons Attribution 4.0 International License, which permits use, sharing, adaptation, distribution and reproduction in any medium or format, as long as 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. The images or other third party material in this article are included in the article’s Creative Commons license, unless indicated otherwise in a credit line to the material. If material is not included in the article’s Creative Commons license and your intended use is not permitted by statutory regulation or exceeds the permitted use, you will need to obtain permission directly from the copyright holder. To view a copy of this license, visit http://creativecommons.org/licenses/by/4.0/.
spellingShingle Article
Li, Cheng-Gang
Zhang, Jie
Zhang, Wu-Qin
Tang, Ya-Nan
Ren, Bao-Zeng
Hu, Yan-Fei
First-principle study of structural, electronic and magnetic properties of (FeC)(n) (n = 1–8) and (FeC)(8)TM (TM = V, Cr, Mn and Co) clusters
title First-principle study of structural, electronic and magnetic properties of (FeC)(n) (n = 1–8) and (FeC)(8)TM (TM = V, Cr, Mn and Co) clusters
title_full First-principle study of structural, electronic and magnetic properties of (FeC)(n) (n = 1–8) and (FeC)(8)TM (TM = V, Cr, Mn and Co) clusters
title_fullStr First-principle study of structural, electronic and magnetic properties of (FeC)(n) (n = 1–8) and (FeC)(8)TM (TM = V, Cr, Mn and Co) clusters
title_full_unstemmed First-principle study of structural, electronic and magnetic properties of (FeC)(n) (n = 1–8) and (FeC)(8)TM (TM = V, Cr, Mn and Co) clusters
title_short First-principle study of structural, electronic and magnetic properties of (FeC)(n) (n = 1–8) and (FeC)(8)TM (TM = V, Cr, Mn and Co) clusters
title_sort first-principle study of structural, electronic and magnetic properties of (fec)(n) (n = 1–8) and (fec)(8)tm (tm = v, cr, mn and co) clusters
topic Article
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5727526/
https://www.ncbi.nlm.nih.gov/pubmed/29235539
http://dx.doi.org/10.1038/s41598-017-17834-9
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