Influence of the supramolecular architecture on the magnetic properties of a DyIII single-molecule magnet: An ab initio investigation

Single-crystal angular-resolved magnetometry and wavefunction-based calculations have been used to reconsider the magnetic properties of a recently reported DyIII-based single-molecule magnet, namely [Dy(hfac)3(L1)] with hfac− = 1,1,1,5,5,5-hexafluoroacetylacetonate and L1 = 2-(4,5-bis(propylthio)-1...

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Detalles Bibliográficos
Autores: Jung, Julie, Cador, Olivier, Bernot, Kevin, Pointillart, Fabrice, Luzón, Javier, Le Guennic, Boris
Tipo de recurso: artículo
Estado:Versión publicada
Fecha de publicación:2014
País:España
Institución:Consejo Superior de Investigaciones Científicas (CSIC)
Repositorio:DIGITAL.CSIC. Repositorio Institucional del CSIC
OAI Identifier:oai:digital.csic.es:10261/367988
Acceso en línea:http://hdl.handle.net/10261/367988
Access Level:acceso abierto
Palabra clave:Ab initio calculations
Dysprosium
Magnetic properties
Single-molecule magnets
Supramolecular effects
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spelling Influence of the supramolecular architecture on the magnetic properties of a DyIII single-molecule magnet: An ab initio investigationJung, JulieCador, OlivierBernot, KevinPointillart, FabriceLuzón, JavierLe Guennic, BorisAb initio calculationsDysprosiumMagnetic propertiesSingle-molecule magnetsSupramolecular effectsSingle-crystal angular-resolved magnetometry and wavefunction-based calculations have been used to reconsider the magnetic properties of a recently reported DyIII-based single-molecule magnet, namely [Dy(hfac)3(L1)] with hfac− = 1,1,1,5,5,5-hexafluoroacetylacetonate and L1 = 2-(4,5-bis(propylthio)-1,3-dithiol-2-ylidene)-6-(pyridin-2-yl)-5H-[1,3]dithiolo[4',5':4,5]benzo[1,2-d]imidazole. The magnetic susceptibility and magnetization at low temperature are found to be strongly influenced by supramolecular interactions. Moreover, taking into account the hydrogen-bond networks in the calculations allows to explain the orientation of the magnetic axes. This strongly suggests that hydrogen bonds play an important role in the modulation of the electrostatic environment around the DyIII center that governs the nature of its magnetic ground-state and the orientation of its anisotropy axes. We thus show here that SMM properties that rely on supramolecular organization may not be transferable into single-molecule devices.This work was supported by the Centre National de la Recherche Scientifique (CNRS), Rennes Métropole, Université de Rennes 1, Région Bretagne, the Fonds Européen de Développement Economique et Régional (FEDER) and the Agence Nationale de la Recherche (No. ANR-13-BS07-0022-01). B. L. G. thanks the French GENCI-CINES center for high-performance computing resources (grant x2014080649).Peer reviewedBeilstein InstitutCentre National de la Recherche Scientifique (France)Université de Rennes 1Agence Nationale de la Recherche (France)European CommissionConsejo Superior de Investigaciones Científicas [https://ror.org/02gfc7t72]202420242014info:eu-repo/semantics/articlehttp://purl.org/coar/resource_type/c_6501Publisher's versioninfo:eu-repo/semantics/publishedVersionapplication/pdfhttp://hdl.handle.net/10261/367988reponame:DIGITAL.CSIC. Repositorio Institucional del CSICinstname:Consejo Superior de Investigaciones Científicas (CSIC)InglésJung, Julie; Cador, Olivier; Bernot, Kevin; Pointillart, Fabrice; Luzón, Javier; Le Guennic, Boris; 2014; Supporting Information for Influence of the supramolecular architecture on the magnetic properties of a DyIII single-molecule magnet: An ab initio investigation [Dataset]; Beilstein Institut; https://doi.org/10.3762/bjnano.5.236https://doi.org/10.3762/bjnano.5.236Síinfo:eu-repo/semantics/openAccessoai:digital.csic.es:10261/3679882026-05-22T06:33:51Z
dc.title.none.fl_str_mv Influence of the supramolecular architecture on the magnetic properties of a DyIII single-molecule magnet: An ab initio investigation
title Influence of the supramolecular architecture on the magnetic properties of a DyIII single-molecule magnet: An ab initio investigation
spellingShingle Influence of the supramolecular architecture on the magnetic properties of a DyIII single-molecule magnet: An ab initio investigation
Jung, Julie
Ab initio calculations
Dysprosium
Magnetic properties
Single-molecule magnets
Supramolecular effects
title_short Influence of the supramolecular architecture on the magnetic properties of a DyIII single-molecule magnet: An ab initio investigation
title_full Influence of the supramolecular architecture on the magnetic properties of a DyIII single-molecule magnet: An ab initio investigation
title_fullStr Influence of the supramolecular architecture on the magnetic properties of a DyIII single-molecule magnet: An ab initio investigation
title_full_unstemmed Influence of the supramolecular architecture on the magnetic properties of a DyIII single-molecule magnet: An ab initio investigation
title_sort Influence of the supramolecular architecture on the magnetic properties of a DyIII single-molecule magnet: An ab initio investigation
dc.creator.none.fl_str_mv Jung, Julie
Cador, Olivier
Bernot, Kevin
Pointillart, Fabrice
Luzón, Javier
Le Guennic, Boris
author Jung, Julie
author_facet Jung, Julie
Cador, Olivier
Bernot, Kevin
Pointillart, Fabrice
Luzón, Javier
Le Guennic, Boris
author_role author
author2 Cador, Olivier
Bernot, Kevin
Pointillart, Fabrice
Luzón, Javier
Le Guennic, Boris
author2_role author
author
author
author
author
dc.contributor.none.fl_str_mv Centre National de la Recherche Scientifique (France)
Université de Rennes 1
Agence Nationale de la Recherche (France)
European Commission
Consejo Superior de Investigaciones Científicas [https://ror.org/02gfc7t72]
dc.subject.none.fl_str_mv Ab initio calculations
Dysprosium
Magnetic properties
Single-molecule magnets
Supramolecular effects
topic Ab initio calculations
Dysprosium
Magnetic properties
Single-molecule magnets
Supramolecular effects
description Single-crystal angular-resolved magnetometry and wavefunction-based calculations have been used to reconsider the magnetic properties of a recently reported DyIII-based single-molecule magnet, namely [Dy(hfac)3(L1)] with hfac− = 1,1,1,5,5,5-hexafluoroacetylacetonate and L1 = 2-(4,5-bis(propylthio)-1,3-dithiol-2-ylidene)-6-(pyridin-2-yl)-5H-[1,3]dithiolo[4',5':4,5]benzo[1,2-d]imidazole. The magnetic susceptibility and magnetization at low temperature are found to be strongly influenced by supramolecular interactions. Moreover, taking into account the hydrogen-bond networks in the calculations allows to explain the orientation of the magnetic axes. This strongly suggests that hydrogen bonds play an important role in the modulation of the electrostatic environment around the DyIII center that governs the nature of its magnetic ground-state and the orientation of its anisotropy axes. We thus show here that SMM properties that rely on supramolecular organization may not be transferable into single-molecule devices.
publishDate 2014
dc.date.none.fl_str_mv 2014
2024
2024
dc.type.none.fl_str_mv info:eu-repo/semantics/article
http://purl.org/coar/resource_type/c_6501
Publisher's version
info:eu-repo/semantics/publishedVersion
format article
status_str publishedVersion
dc.identifier.none.fl_str_mv http://hdl.handle.net/10261/367988
url http://hdl.handle.net/10261/367988
dc.language.none.fl_str_mv Inglés
language_invalid_str_mv Inglés
dc.relation.none.fl_str_mv Jung, Julie; Cador, Olivier; Bernot, Kevin; Pointillart, Fabrice; Luzón, Javier; Le Guennic, Boris; 2014; Supporting Information for Influence of the supramolecular architecture on the magnetic properties of a DyIII single-molecule magnet: An ab initio investigation [Dataset]; Beilstein Institut; https://doi.org/10.3762/bjnano.5.236
https://doi.org/10.3762/bjnano.5.236
Sí
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
eu_rights_str_mv openAccess
dc.format.none.fl_str_mv application/pdf
dc.publisher.none.fl_str_mv Beilstein Institut
publisher.none.fl_str_mv Beilstein Institut
dc.source.none.fl_str_mv reponame:DIGITAL.CSIC. Repositorio Institucional del CSIC
instname:Consejo Superior de Investigaciones Científicas (CSIC)
instname_str Consejo Superior de Investigaciones Científicas (CSIC)
reponame_str DIGITAL.CSIC. Repositorio Institucional del CSIC
collection DIGITAL.CSIC. Repositorio Institucional del CSIC
repository.name.fl_str_mv
repository.mail.fl_str_mv
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score 15,812429

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