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Exploring the High-Temperature Frontier in Molecular Nanomagnets: From Lanthanides to Actinides

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Exploring the High-Temperature Frontier in Molecular Nanomagnets: From Lanthanides to Actinides

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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	2021-05-07T06:59:24Z
dc.date.available	2021-05-08T04:45:05Z
dc.date.issued	2019	es_ES
dc.identifier.citation	Luis Escalera-Moreno, José J. Baldoví, Alejandro Gaita-Ariño, Eugenio Coronado, Inorg. Chem. 2019, 58, 18, 11883–11892	es_ES
dc.identifier.uri	https://hdl.handle.net/10550/79232
dc.description.abstract	Molecular nanomagnets based on mononuclear metal complexes, also known as single-ion magnets (SIMs), are crossing challenging boundaries in molecular magnetism. From an experimental point of view, this class of magnetic molecules has expanded from lanthanoid complexes to both d-transition metal and actinoid complexes. From a theoretical point of view, more and more improved models have been developed, and we are now able not only to calculate the electronic structure of these systems on the basis of their molecular structures but also to unveil the role of vibrations in the magnetic relaxation processes, at least for lanthanoid and d-transition metal SIMs. This knowledge has allowed us to optimize the behavior of dysprosocenium-based SIMs until reaching magnetic hysteresis above liquid-nitrogen temperature. In this contribution, we offer a brief perspective of the progress of theoretical modeling in this field. We start by reviewing the developed methodologies to investigate the electronic structures of these systems and then move on focus to the open problem of understanding and optimizing the vibrationally induced spin relaxation, especially in uranium-based molecular nanomagnets. Finally, we discuss the differences in the design strategies for 4f and 5f SIMs, including an analysis of the metallocenium family.	es_ES
dc.description.abstract	Molecular nanomagnets based on mononuclear metal complexes, also known as single-ion magnets (SIMs), are crossing challenging boundaries in molecular magnetism. From an experimental point of view, this class of magnetic molecules has expanded from lanthanoid complexes to both d-transition metal and actinoid complexes. From a theoretical point of view, more and more improved models have been developed, and we are now able not only to calculate the electronic structure of these systems on the basis of their molecular structures but also to unveil the role of vibrations in the magnetic relaxation processes, at least for lanthanoid and d-transition metal SIMs. This knowledge has allowed us to optimize the behavior of dysprosocenium-based SIMs until reaching magnetic hysteresis above liquid-nitrogen temperature. In this contribution, we offer a brief perspective of the progress of theoretical modeling in this field. We start by reviewing the developed methodologies to investigate the electronic structures of these systems and then move on focus to the open problem of understanding and optimizing the vibrationally induced spin relaxation, especially in uranium-based molecular nanomagnets. Finally, we discuss the differences in the design strategies for 4f and 5f SIMs, including an analysis of the metallocenium family.	en_US
dc.description.sponsorship	European Cooperation in Science & Tecnology	es_ES
dc.description.sponsorship	Generalitat Valenciana (Prometeo Program of excellence)	es_ES
dc.description.sponsorship	European Research Council	en
dc.language.iso	en	es_ES
dc.title	Exploring the High-Temperature Frontier in Molecular Nanomagnets: From Lanthanides to Actinides	es_ES
dc.type	journal article	es_ES
dc.subject.unesco	UNESCO::QUÍMICA	es_ES
dc.identifier.doi	10.1021/acs.inorgchem.9b01610	es_ES
dc.identifier.idgrec	134503	es_ES
dc.accrualmethod	-	es_ES
dc.embargo.terms	0 days	es_ES
dc.relation.projectID	EU-QUANTERA project SUMO
dc.relation.projectID	CTQ2017-89528-P
dc.relation.projectID	MAT2017-89993-R
dc.relation.projectID	ERC-2014-CoG-647301 DECRESIM
dc.relation.projectID	MdM-2015-0538
dc.relation.projectID	COST Action CA15128 MOLSPIN