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2021-09-28

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cc-by-nc-nd (c) Amoza, Martín et al., 2021
Please use this identifier to cite or link to this item: https://hdl.handle.net/2445/195270

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

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https://doi.org/10.1002/chem.202102603

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.

Subject

Propietats magnètiques, Fonons, Ferromagnetisme

Subject (English)

Magnetic properties, Phonons, Ferromagnetism

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Articles publicats en revistes (Química Inorgànica i Orgànica)

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AMOZA DÁVILA, Martín, et al. Spin-phonon coupling and slow-magnetic relaxation in pristine ferrocenium. Chemistry-A European Journal. 2021. Vol. 27, num. 66, pags. 16440-16447. ISSN 0947-6539. [consulted: 9 of August of 2026]. Available at: https://hdl.handle.net/2445/195270

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