Spin-phonon coupling and slow-magnetic relaxation in pristine ferrocenium

We report the spin dynamic properties of non-substituted ferrocenium complexes. Ferrocenium shows a field-induced single-molecule magnet behaviour in DMF solution while cobaltocene lacks slow spin relaxation neither in powder nor in solution. Multireference quantum mechanical calculations give a non...

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Autores: Amoza Dávila, Martín, Maxwell Villacorta, Lindley Andrés, Aliaga-Alcalde, Núria, Gómez Coca, Silvia, Ruiz Sabín, Eliseo
Tipo de recurso: artículo
Estado:Versión publicada
Fecha de publicación:2021
País:España
Institución:Varias* (Consorci de Biblioteques Universitáries de Catalunya, Centre de Serveis Científics i Acadèmics de Catalunya)
Repositorio:Recercat. Dipósit de la Recerca de Catalunya
OAI Identifier:oai:recercat.cat:2445/195270
Acceso en línea:https://hdl.handle.net/2445/195270
Access Level:acceso abierto
Palabra clave:Propietats magnètiques
Fonons
Ferromagnetisme
Magnetic properties
Phonons
Ferromagnetism
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spelling Spin-phonon coupling and slow-magnetic relaxation in pristine ferroceniumAmoza Dávila, MartínMaxwell Villacorta, Lindley AndrésAliaga-Alcalde, NúriaGómez Coca, SilviaRuiz Sabín, EliseoPropietats magnètiquesFononsFerromagnetismeMagnetic propertiesPhononsFerromagnetismWe report the spin dynamic properties of non-substituted ferrocenium complexes. Ferrocenium shows a field-induced single-molecule magnet behaviour in DMF solution while cobaltocene lacks slow spin relaxation neither in powder nor in solution. Multireference quantum mechanical calculations give a non-Aufbau orbital occupation for ferrocenium with small first excitation energy that agrees with the relatively large measured magnetic anisotropy for a transition metal S=1/2 system. The analysis of the spin relaxation shows an important participation of quantum tunnelling, Raman, direct and local-mode mechanisms which depend on temperature and the external field conditions. The calculation of spin-phonon coupling constants for the vibrational modes shows that the first vibrational mode, despite having a low spin-phonon constant, is the most efficient process for the spin relaxation at low temperatures. In such conditions, vibrational modes with higher spin-phonon coupling constants are not populated. Additionally, the vibrational energy of this first mode is in excellent agreement with the experimental fitted value obtained from the local-mode mechanism.Wiley-VCH2023202320212023info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersion8 p.application/pdfhttps://hdl.handle.net/2445/195270Articles publicats en revistes (Química Inorgànica i Orgànica)reponame:Recercat. Dipósit de la Recerca de Catalunyainstname:Varias* (Consorci de Biblioteques Universitáries de Catalunya, Centre de Serveis Científics i Acadèmics de Catalunya)InglésReproducció del document publicat a: https://doi.org/10.1002/chem.202102603Chemistry-A European Journal, 2021, vol. 27, num. 66, p. 16440-16447https://doi.org/10.1002/chem.202102603cc-by-nc-nd (c) Amoza, Martín et al., 2021http://creativecommons.org/licenses/by-nc-nd/3.0/es/info:eu-repo/semantics/openAccessoai:recercat.cat:2445/1952702026-05-29T05:05:01Z
dc.title.none.fl_str_mv Spin-phonon coupling and slow-magnetic relaxation in pristine ferrocenium
title Spin-phonon coupling and slow-magnetic relaxation in pristine ferrocenium
spellingShingle Spin-phonon coupling and slow-magnetic relaxation in pristine ferrocenium
Amoza Dávila, Martín
Propietats magnètiques
Fonons
Ferromagnetisme
Magnetic properties
Phonons
Ferromagnetism
title_short Spin-phonon coupling and slow-magnetic relaxation in pristine ferrocenium
title_full Spin-phonon coupling and slow-magnetic relaxation in pristine ferrocenium
title_fullStr Spin-phonon coupling and slow-magnetic relaxation in pristine ferrocenium
title_full_unstemmed Spin-phonon coupling and slow-magnetic relaxation in pristine ferrocenium
title_sort Spin-phonon coupling and slow-magnetic relaxation in pristine ferrocenium
dc.creator.none.fl_str_mv Amoza Dávila, Martín
Maxwell Villacorta, Lindley Andrés
Aliaga-Alcalde, Núria
Gómez Coca, Silvia
Ruiz Sabín, Eliseo
author Amoza Dávila, Martín
author_facet Amoza Dávila, Martín
Maxwell Villacorta, Lindley Andrés
Aliaga-Alcalde, Núria
Gómez Coca, Silvia
Ruiz Sabín, Eliseo
author_role author
author2 Maxwell Villacorta, Lindley Andrés
Aliaga-Alcalde, Núria
Gómez Coca, Silvia
Ruiz Sabín, Eliseo
author2_role author
author
author
author
dc.subject.none.fl_str_mv Propietats magnètiques
Fonons
Ferromagnetisme
Magnetic properties
Phonons
Ferromagnetism
topic Propietats magnètiques
Fonons
Ferromagnetisme
Magnetic properties
Phonons
Ferromagnetism
description We report the spin dynamic properties of non-substituted ferrocenium complexes. Ferrocenium shows a field-induced single-molecule magnet behaviour in DMF solution while cobaltocene lacks slow spin relaxation neither in powder nor in solution. Multireference quantum mechanical calculations give a non-Aufbau orbital occupation for ferrocenium with small first excitation energy that agrees with the relatively large measured magnetic anisotropy for a transition metal S=1/2 system. The analysis of the spin relaxation shows an important participation of quantum tunnelling, Raman, direct and local-mode mechanisms which depend on temperature and the external field conditions. The calculation of spin-phonon coupling constants for the vibrational modes shows that the first vibrational mode, despite having a low spin-phonon constant, is the most efficient process for the spin relaxation at low temperatures. In such conditions, vibrational modes with higher spin-phonon coupling constants are not populated. Additionally, the vibrational energy of this first mode is in excellent agreement with the experimental fitted value obtained from the local-mode mechanism.
publishDate 2021
dc.date.none.fl_str_mv 2021
2023
2023
2023
dc.type.none.fl_str_mv info:eu-repo/semantics/article
info:eu-repo/semantics/publishedVersion
format article
status_str publishedVersion
dc.identifier.none.fl_str_mv https://hdl.handle.net/2445/195270
url https://hdl.handle.net/2445/195270
dc.language.none.fl_str_mv Inglés
language_invalid_str_mv Inglés
dc.relation.none.fl_str_mv Reproducció del document publicat a: https://doi.org/10.1002/chem.202102603
Chemistry-A European Journal, 2021, vol. 27, num. 66, p. 16440-16447
https://doi.org/10.1002/chem.202102603
dc.rights.none.fl_str_mv cc-by-nc-nd (c) Amoza, Martín et al., 2021
http://creativecommons.org/licenses/by-nc-nd/3.0/es/
info:eu-repo/semantics/openAccess
rights_invalid_str_mv cc-by-nc-nd (c) Amoza, Martín et al., 2021
http://creativecommons.org/licenses/by-nc-nd/3.0/es/
eu_rights_str_mv openAccess
dc.format.none.fl_str_mv 8 p.
application/pdf
dc.publisher.none.fl_str_mv Wiley-VCH
publisher.none.fl_str_mv Wiley-VCH
dc.source.none.fl_str_mv Articles publicats en revistes (Química Inorgànica i Orgànica)
reponame:Recercat. Dipósit de la Recerca de Catalunya
instname:Varias* (Consorci de Biblioteques Universitáries de Catalunya, Centre de Serveis Científics i Acadèmics de Catalunya)
instname_str Varias* (Consorci de Biblioteques Universitáries de Catalunya, Centre de Serveis Científics i Acadèmics de Catalunya)
reponame_str Recercat. Dipósit de la Recerca de Catalunya
collection Recercat. Dipósit de la Recerca de Catalunya
repository.name.fl_str_mv
repository.mail.fl_str_mv
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score 15.81155

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