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DC Field | Value | Language |
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dc.contributor.author | Amoza Dávila, Martín | - |
dc.contributor.author | Maxwell Villacorta, Lindley Andrés | - |
dc.contributor.author | Aliaga-Alcalde, Núria | - |
dc.contributor.author | Gómez Coca, Silvia | - |
dc.contributor.author | Ruiz Sabín, Eliseo | - |
dc.date.accessioned | 2023-03-14T18:48:29Z | - |
dc.date.available | 2023-03-14T18:48:29Z | - |
dc.date.issued | 2021-09-28 | - |
dc.identifier.issn | 0947-6539 | - |
dc.identifier.uri | http://hdl.handle.net/2445/195270 | - |
dc.description.abstract | 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. | - |
dc.format.extent | 8 p. | - |
dc.format.mimetype | application/pdf | - |
dc.language.iso | eng | - |
dc.publisher | Wiley-VCH | - |
dc.relation.isformatof | Reproducció del document publicat a: https://doi.org/10.1002/chem.202102603 | - |
dc.relation.ispartof | Chemistry-A European Journal, 2021, vol. 27, num. 66, p. 16440-16447 | - |
dc.relation.uri | https://doi.org/10.1002/chem.202102603 | - |
dc.rights | cc-by-nc-nd (c) Amoza, Martín et al., 2021 | - |
dc.rights.uri | http://creativecommons.org/licenses/by-nc-nd/3.0/es/ | * |
dc.source | Articles publicats en revistes (Química Inorgànica i Orgànica) | - |
dc.subject.classification | Propietats magnètiques | - |
dc.subject.classification | Fonons | - |
dc.subject.classification | Ferromagnetisme | - |
dc.subject.other | Magnetic properties | - |
dc.subject.other | Phonons | - |
dc.subject.other | Ferromagnetism | - |
dc.title | Spin-phonon coupling and slow-magnetic relaxation in pristine ferrocenium | - |
dc.type | info:eu-repo/semantics/article | - |
dc.type | info:eu-repo/semantics/publishedVersion | - |
dc.identifier.idgrec | 718784 | - |
dc.date.updated | 2023-03-14T18:48:29Z | - |
dc.rights.accessRights | info:eu-repo/semantics/openAccess | - |
Appears in Collections: | Articles publicats en revistes (Química Inorgànica i Orgànica) |
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718784.pdf | 664.89 kB | Adobe PDF | View/Open |
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