Fe-Co magnetic nanoclusters by density functional theory calculations

We present density functional theory results referring to the structural, electronic and magnetic properties of 13, 55, 147 and 309 Fe-Co (magnetic-magnetic) icosahedral nanoclusters (ICO) comparing with our previous results on Fe-Cu (magnetic-nonmagnetic). It came out that the Fe atoms always favou...

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Detalles Bibliográficos
Autores: Cutrano, Carla|||0000-0001-7253-6005, Lekka, Christina|||0000-0001-9737-134X
Tipo de recurso: artículo
Fecha de publicación:2018
País:España
Institución:Universitat Autònoma de Barcelona
Repositorio:Dipòsit Digital de Documents de la UAB
Idioma:inglés
OAI Identifier:oai:ddd.uab.cat:203623
Acceso en línea:https://ddd.uab.cat/record/203623
https://dx.doi.org/urn:doi:10.1080/02670836.2018.1506728
Access Level:acceso abierto
Palabra clave:Clusters
Electronic properties
Density functional theory
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spelling Fe-Co magnetic nanoclusters by density functional theory calculationsCutrano, Carla|||0000-0001-7253-6005Lekka, Christina|||0000-0001-9737-134XClustersElectronic propertiesDensity functional theoryWe present density functional theory results referring to the structural, electronic and magnetic properties of 13, 55, 147 and 309 Fe-Co (magnetic-magnetic) icosahedral nanoclusters (ICO) comparing with our previous results on Fe-Cu (magnetic-nonmagnetic). It came out that the Fe atoms always favour the edge surface sites exhibiting higher average magnetic moment (MM) for Fe and FeCo ICOs than FeCu while the local Fe MM is greater for FeCu12 and Fe6Cu49 ones. This is due to the strong hybridisation of Fe 3d-Co 3d states, while in Fe-Cu the Fe spin down states are restricted close to fermi without been affected by the corresponding Cu states. These results could be used for the design of environmental sustainable smart magnetic alloys. 22018-01-0120182018-01-01Articlehttp://purl.org/coar/resource_type/c_6501AMhttp://purl.org/coar/version/c_ab4af688f83e57aainfo:eu-repo/semantics/articleapplication/pdfhttps://ddd.uab.cat/record/203623https://dx.doi.org/urn:doi:10.1080/02670836.2018.1506728reponame:Dipòsit Digital de Documents de la UABinstname:Universitat Autònoma de BarcelonaInglésengEuropean Commission https://doi.org/10.13039/501100000780 642642open accesshttp://purl.org/coar/access_right/c_abf2Aquest material està protegit per drets d'autor i/o drets afins. Podeu utilitzar aquest material en funció del que permet la legislació de drets d'autor i drets afins d'aplicació al vostre cas. Per a d'altres usos heu d'obtenir permís del(s) titular(s) de drets.https://rightsstatements.org/vocab/InC/1.0/info:eu-repo/semantics/openAccessoai:ddd.uab.cat:2036232026-06-06T12:50:31Z
dc.title.none.fl_str_mv Fe-Co magnetic nanoclusters by density functional theory calculations
title Fe-Co magnetic nanoclusters by density functional theory calculations
spellingShingle Fe-Co magnetic nanoclusters by density functional theory calculations
Cutrano, Carla|||0000-0001-7253-6005
Clusters
Electronic properties
Density functional theory
title_short Fe-Co magnetic nanoclusters by density functional theory calculations
title_full Fe-Co magnetic nanoclusters by density functional theory calculations
title_fullStr Fe-Co magnetic nanoclusters by density functional theory calculations
title_full_unstemmed Fe-Co magnetic nanoclusters by density functional theory calculations
title_sort Fe-Co magnetic nanoclusters by density functional theory calculations
dc.creator.none.fl_str_mv Cutrano, Carla|||0000-0001-7253-6005
Lekka, Christina|||0000-0001-9737-134X
author Cutrano, Carla|||0000-0001-7253-6005
author_facet Cutrano, Carla|||0000-0001-7253-6005
Lekka, Christina|||0000-0001-9737-134X
author_role author
author2 Lekka, Christina|||0000-0001-9737-134X
author2_role author
dc.subject.none.fl_str_mv Clusters
Electronic properties
Density functional theory
topic Clusters
Electronic properties
Density functional theory
description We present density functional theory results referring to the structural, electronic and magnetic properties of 13, 55, 147 and 309 Fe-Co (magnetic-magnetic) icosahedral nanoclusters (ICO) comparing with our previous results on Fe-Cu (magnetic-nonmagnetic). It came out that the Fe atoms always favour the edge surface sites exhibiting higher average magnetic moment (MM) for Fe and FeCo ICOs than FeCu while the local Fe MM is greater for FeCu12 and Fe6Cu49 ones. This is due to the strong hybridisation of Fe 3d-Co 3d states, while in Fe-Cu the Fe spin down states are restricted close to fermi without been affected by the corresponding Cu states. These results could be used for the design of environmental sustainable smart magnetic alloys.
publishDate 2018
dc.date.none.fl_str_mv 2
2018-01-01
2018
2018-01-01
dc.type.none.fl_str_mv Article
http://purl.org/coar/resource_type/c_6501
AM
http://purl.org/coar/version/c_ab4af688f83e57aa
dc.type.openaire.fl_str_mv info:eu-repo/semantics/article
format article
dc.identifier.none.fl_str_mv https://ddd.uab.cat/record/203623
https://dx.doi.org/urn:doi:10.1080/02670836.2018.1506728
url https://ddd.uab.cat/record/203623
https://dx.doi.org/urn:doi:10.1080/02670836.2018.1506728
dc.language.none.fl_str_mv Inglés
eng
language_invalid_str_mv Inglés
language eng
dc.relation.none.fl_str_mv European Commission https://doi.org/10.13039/501100000780 642642
dc.rights.none.fl_str_mv open access
http://purl.org/coar/access_right/c_abf2
https://rightsstatements.org/vocab/InC/1.0/
dc.rights.openaire.fl_str_mv info:eu-repo/semantics/openAccess
rights_invalid_str_mv open access
http://purl.org/coar/access_right/c_abf2
https://rightsstatements.org/vocab/InC/1.0/
eu_rights_str_mv openAccess
dc.format.none.fl_str_mv application/pdf
dc.source.none.fl_str_mv reponame:Dipòsit Digital de Documents de la UAB
instname:Universitat Autònoma de Barcelona
instname_str Universitat Autònoma de Barcelona
reponame_str Dipòsit Digital de Documents de la UAB
collection Dipòsit Digital de Documents de la UAB
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