Design of high-temperature f-block molecular nanomagnets through the control of vibration-induced spin relaxation
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Design of high-temperature f-block molecular nanomagnets through the control of vibration-induced spin relaxation

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Design of high-temperature f-block molecular nanomagnets through the control of vibration-induced spin relaxation

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dc.contributor.author Escalera Moreno, Luis
dc.contributor.author Baldoví, José J.
dc.contributor.author Gaita Ariño, Alejandro
dc.contributor.author Coronado Miralles, Eugenio
dc.date.accessioned 2021-05-25T14:41:36Z
dc.date.available 2021-05-25T14:41:36Z
dc.date.issued 2020
dc.identifier.uri https://hdl.handle.net/10550/79408
dc.description.abstract One of the main roadblocks that still hamper the practical use of molecular nanomagnets is their cryogenic working temperature. In the pursuit of rational strategies to design new molecular nanomagnets with increasing blocking temperature, ab initio methodologies play an important role by guiding synthetic efforts at the lab stage. Nevertheless, when evaluating vibration-induced spin relaxation, these methodologies are still far from being computationally fast enough to provide a useful predictive framework. Herein, we present an inexpensive first-principles method devoted to evaluating vibrationinduced spin relaxation in molecular f-block single-ion magnets, with the important advantage of requiring only one CASSCF calculation. The method is illustrated using two case studies based on uranium as the magnetic centre. Finally, we propose chemical modifications in the ligand environment with the aim of suppressing spin relaxation.
dc.language.iso eng
dc.relation.ispartof Chemical Science, 2020, vol. 11, p. 1593-1598
dc.rights.uri info:eu-repo/semantics/openAccess
dc.source Escalera-Moreno, Luis Baldoví Jachán, José Jaime Gaita-Ariño, Alejandro Coronado Miralles, Eugenio 2020 Design of high-temperature f-block molecular nanomagnets through the control of vibration-induced spin relaxation Chemical Science 11 1593 1598
dc.subject Química
dc.title Design of high-temperature f-block molecular nanomagnets through the control of vibration-induced spin relaxation
dc.type info:eu-repo/semantics/article
dc.date.updated 2021-05-25T14:41:36Z
dc.identifier.doi https://doi.org/10.1039/C9SC03133B
dc.identifier.idgrec 137571

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