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In Silico Molecular Engineering of Dysprosocenium-Based Complexes to Decouple Spin Energy Levels from Molecular Vibrations

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In Silico Molecular Engineering of Dysprosocenium-Based Complexes to Decouple Spin Energy Levels from Molecular Vibrations

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dc.contributor.author	Ullah, Aman
dc.contributor.author	Cerdá, Jesús
dc.contributor.author	Baldoví, José J.
dc.contributor.author	Varganov, Sergey A.
dc.contributor.author	Aragó, Juan
dc.contributor.author	Gaita Ariño, Alejandro
dc.date.accessioned	2021-05-07T06:42:54Z
dc.date.available	2021-05-08T04:45:05Z
dc.date.issued	2019	es_ES
dc.identifier.citation	Aman Ullah, Jesús Cerdá, José J. Baldoví, Sergey A. Varganov, Juan Aragó, and Alejandro Gaita-Ariño, J. Phys. Chem. Lett. 2019, 10, 24, 7678–7683	es_ES
dc.identifier.uri	https://hdl.handle.net/10550/79230
dc.description.abstract	Molecular nanomagnets hold great promise for spintronics and quantum technologies, provided that their spin memory can be preserved above liquid-nitrogen temperatures. In the past few years, the magnetic hysteresis records observed for two related dysprosocenium-type complexes have highlighted the potential of molecular engineering to decouple vibrational excitations from spin states and thereby enhance magnetic memory. Herein, we study the spin-vibrational coupling in [(CpiPr5)Dy(Cp)]+ (CpiPr5 = pentaisopropylcyclopentadienyl, Cp = pentamethylcyclopentadienyl), which currently holds the hysteresis record (80 K), by means of a computationally affordable methodology that combines first-principles electronic structure calculations with a phenomenological ligand field model. Our analysis is in good agreement with the previously reported state-of-the-art ab initio calculations, with the advantage of drastically reducing the computation time. We then apply the proposed methodology to three alternative dysprosocenium-type complexes, extracting physical insights that demonstrate the usefulness of this strategy to efficiently engineer and screen magnetic molecules with the potential of retaining spin information at higher temperatures.	es_ES
dc.description.abstract	Molecular nanomagnets hold great promise for spintronics and quantum technologies, provided that their spin memory can be preserved above liquid-nitrogen temperatures. In the past few years, the magnetic hysteresis records observed for two related dysprosocenium-type complexes have highlighted the potential of molecular engineering to decouple vibrational excitations from spin states and thereby enhance magnetic memory. Herein, we study the spin-vibrational coupling in [(CpiPr5)Dy(Cp)]+ (CpiPr5 = pentaisopropylcyclopentadienyl, Cp = pentamethylcyclopentadienyl), which currently holds the hysteresis record (80 K), by means of a computationally affordable methodology that combines first-principles electronic structure calculations with a phenomenological ligand field model. Our analysis is in good agreement with the previously reported state-of-the-art ab initio calculations, with the advantage of drastically reducing the computation time. We then apply the proposed methodology to three alternative dysprosocenium-type complexes, extracting physical insights that demonstrate the usefulness of this strategy to efficiently engineer and screen magnetic molecules with the potential of retaining spin information at higher temperatures.	en_US
dc.description.sponsorship	European Research Council	es_ES
dc.description.sponsorship	European Cooperation in Science & Tecnology	es_ES
dc.description.sponsorship	Generalitat Valenciana (Prometeo)	es_ES
dc.language.iso	en_US	es_ES
dc.title	In Silico Molecular Engineering of Dysprosocenium-Based Complexes to Decouple Spin Energy Levels from Molecular Vibrations	es_ES
dc.type	journal article	es_ES
dc.subject.unesco	UNESCO::QUÍMICA	es_ES
dc.identifier.doi	10.1021/acs.jpclett.9b02982	es_ES
dc.identifier.idgrec	137683	es_ES
dc.accrualmethod	-	es_ES
dc.embargo.terms	0 days	es_ES
dc.relation.projectID	GVA/PROMETEO/2019/066
dc.relation.projectID	ERC-CoG-647301 DECRESIM
dc.relation.projectID	COST 15128 Molecular Spintronics Project	en
dc.relation.projectID	PGC2018-099568-B-I00
dc.relation.projectID	MAT2017-89993-R
dc.relation.projectID	CTQ2017-89528-P
dc.relation.projectID	MDM-2015-0538