Structural, magnetic and electronic properties of Cu-Fe nanoclusters by density functional theory calculations

We present results from density functional theory calculations referring to the magnetic properties of 13, 55, 147 and 309 atoms Cu-Fe icosahedral nanoclusters. Aiming in finding the nanocluster with the optimum magnetic moment (μΒ) we explored the various sizes considering several compositions and...

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Authors: Cutrano, Carla|||0000-0001-7253-6005, Lekka, Christina|||0000-0001-9737-134X
Format: article
Publication Date:2017
Country:España
Institution:Universitat Autònoma de Barcelona
Repository:Dipòsit Digital de Documents de la UAB
Language:English
OAI Identifier:oai:ddd.uab.cat:203891
Online Access:https://ddd.uab.cat/record/203891
https://dx.doi.org/urn:doi:10.1016/j.jallcom.2016.11.425
Access Level:Open access
Keyword:Clusters
Electronic properties
Density functional theory
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spelling Structural, magnetic and electronic properties of Cu-Fe nanoclusters by density functional theory calculationsCutrano, Carla|||0000-0001-7253-6005Lekka, Christina|||0000-0001-9737-134XClustersElectronic propertiesDensity functional theoryWe present results from density functional theory calculations referring to the magnetic properties of 13, 55, 147 and 309 atoms Cu-Fe icosahedral nanoclusters. Aiming in finding the nanocluster with the optimum magnetic moment (μΒ) we explored the various sizes considering several compositions and atomic conformations. It came out that configurations with agglomerated Fe atoms inside the Cu-Fe nanoclusters and pure Cu surface shell are energetically favoured as demonstrated e.g. for the Cu49Fe6 with 2.3μΒ compared to 2.1μΒ of the Fe bcc. The highest magnetic moment, 3.6μΒ, was found in the Cu12Fe case with the Fe atom located at the surface cell, while 3.18μΒ was found for the Cu297Fe12 in a similar configuration having Fe atoms surrounded by Cu that occupy the surface shell's edges. The magnetic moment is mainly due to Fe's spin up - down electronic density of states difference close to the Fermi level (EF). In particular, the Spin-up Fe d electronic density of states are fully occupied yielding wavefunctions with homogeneous change distribution while the Spin-down is almost unoccupied exhibiting dangling bonding states close to EF. These results could be used for the design of environmental sustainable smart alloys with superior magnetic properties e.g. by depositing Fe or FeCu on Cu nanoclusters or including new elements that provide the possibility of keeping the Fe Spin up-down electronic occupation difference close to EF. 22017-01-0120172017-01-01Articlehttp://purl.org/coar/resource_type/c_6501AMhttp://purl.org/coar/version/c_ab4af688f83e57aainfo:eu-repo/semantics/articleapplication/pdfhttps://ddd.uab.cat/record/203891https://dx.doi.org/urn:doi:10.1016/j.jallcom.2016.11.425reponame: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 document està subjecte a una llicència d'ús Creative Commons. Es permet la reproducció total o parcial, la distribució, i la comunicació pública de l'obra, sempre que no sigui amb finalitats comercials, i sempre que es reconegui l'autoria de l'obra original. No es permet la creació d'obres derivades.https://creativecommons.org/licenses/by-nc-nd/4.0/info:eu-repo/semantics/openAccessoai:ddd.uab.cat:2038912026-06-06T12:50:31Z
dc.title.none.fl_str_mv Structural, magnetic and electronic properties of Cu-Fe nanoclusters by density functional theory calculations
title Structural, magnetic and electronic properties of Cu-Fe nanoclusters by density functional theory calculations
spellingShingle Structural, magnetic and electronic properties of Cu-Fe nanoclusters by density functional theory calculations
Cutrano, Carla|||0000-0001-7253-6005
Clusters
Electronic properties
Density functional theory
title_short Structural, magnetic and electronic properties of Cu-Fe nanoclusters by density functional theory calculations
title_full Structural, magnetic and electronic properties of Cu-Fe nanoclusters by density functional theory calculations
title_fullStr Structural, magnetic and electronic properties of Cu-Fe nanoclusters by density functional theory calculations
title_full_unstemmed Structural, magnetic and electronic properties of Cu-Fe nanoclusters by density functional theory calculations
title_sort Structural, magnetic and electronic properties of Cu-Fe 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 results from density functional theory calculations referring to the magnetic properties of 13, 55, 147 and 309 atoms Cu-Fe icosahedral nanoclusters. Aiming in finding the nanocluster with the optimum magnetic moment (μΒ) we explored the various sizes considering several compositions and atomic conformations. It came out that configurations with agglomerated Fe atoms inside the Cu-Fe nanoclusters and pure Cu surface shell are energetically favoured as demonstrated e.g. for the Cu49Fe6 with 2.3μΒ compared to 2.1μΒ of the Fe bcc. The highest magnetic moment, 3.6μΒ, was found in the Cu12Fe case with the Fe atom located at the surface cell, while 3.18μΒ was found for the Cu297Fe12 in a similar configuration having Fe atoms surrounded by Cu that occupy the surface shell's edges. The magnetic moment is mainly due to Fe's spin up - down electronic density of states difference close to the Fermi level (EF). In particular, the Spin-up Fe d electronic density of states are fully occupied yielding wavefunctions with homogeneous change distribution while the Spin-down is almost unoccupied exhibiting dangling bonding states close to EF. These results could be used for the design of environmental sustainable smart alloys with superior magnetic properties e.g. by depositing Fe or FeCu on Cu nanoclusters or including new elements that provide the possibility of keeping the Fe Spin up-down electronic occupation difference close to EF.
publishDate 2017
dc.date.none.fl_str_mv 2
2017-01-01
2017
2017-01-01
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/203891
https://dx.doi.org/urn:doi:10.1016/j.jallcom.2016.11.425
url https://ddd.uab.cat/record/203891
https://dx.doi.org/urn:doi:10.1016/j.jallcom.2016.11.425
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://creativecommons.org/licenses/by-nc-nd/4.0/
dc.rights.openaire.fl_str_mv info:eu-repo/semantics/openAccess
rights_invalid_str_mv open access
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eu_rights_str_mv openAccess
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