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 ferrocenium Amoza Dávila, Martín Maxwell Villacorta, Lindley Andrés Aliaga-Alcalde, Núria Gómez Coca, Silvia Ruiz Sabín, Eliseo Propietats magnètiques Fonons Ferromagnetisme Magnetic properties Phonons Ferromagnetism 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. Wiley-VCH https://hdl.handle.net/2445/195270
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
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
topic Propietats magnètiques
Fonons
Ferromagnetisme
Magnetic properties
Phonons
Ferromagnetism
topic_facet 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
format article
status_str publishedVersion
url https://hdl.handle.net/2445/195270
eu_rights_str_mv openAccess
publisher Wiley-VCH
institution Varias* (Consorci de Biblioteques Universitáries de Catalunya, Centre de Serveis Científics i Acadèmics de Catalunya)
collection Recercat. Dipósit de la Recerca de Catalunya
reponame_str Recercat. Dipósit de la Recerca de Catalunya
instname_str Varias* (Consorci de Biblioteques Universitáries de Catalunya, Centre de Serveis Científics i Acadèmics de Catalunya)
_version_ 1878435991637721088
publishDateSort 2021
author_browse Aliaga-Alcalde, Núria
Amoza Dávila, Martín
Gómez Coca, Silvia
Maxwell Villacorta, Lindley Andrés
Ruiz Sabín, Eliseo
publisherStr Wiley-VCH
score 6.9303427

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