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

Escalera-Moreno, L., Baldovi, J., Gaita-Ariño, A., & Coronado, E. (2019). Exploring the High-Temperature Frontier in Molecular Nanomagnets: From Lanthanides to Actinides. Inorganic Chemistry, 58(18), 11883-11892. doi:10.1021/acs.inorgchem.9b01610.

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Item Permalink: http://hdl.handle.net/21.11116/0000-0004-A7A2-8 Version Permalink: http://hdl.handle.net/21.11116/0000-0004-BD2B-8
Genre: Journal Article

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 Creators:
Escalera-Moreno, L.1, Author
Baldovi, J.2, Author              
Gaita-Ariño, A.1, Author
Coronado, E.1, Author
Affiliations:
1Instituto de Ciencia Molecular (ICMol), Universidad de Valencia, ou_persistent22              
2Theory Group, Theory Department, Max Planck Institute for the Structure and Dynamics of Matter, Max Planck Society, ou_2266715              

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 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.

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Language(s): eng - English
 Dates: 2019-06-012019-09-062019-09-16
 Publication Status: Published in print
 Pages: 10
 Publishing info: -
 Table of Contents: -
 Rev. Method: Peer
 Identifiers: DOI: 10.1021/acs.inorgchem.9b01610
 Degree: -

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Project name : The present work has been funded by the EU (COST Action CA15128 MOLSPIN and ERC-2014-CoG-647301 DECRESIM), the Spanish MINECO (Unit of Excellence “María de Maeztu” MdM-2015-0538 and Grants MAT2017-89993-R and CTQ2017-89528-P), and the Generalitat Valenciana (Prometeo Program of Excellence). The EU-QUANTERA project SUMO is also acknowledged. L.E.-M. also thanks the Generalitat Valenciana for a VALi+D predoctoral contract, and J.J.B. acknowledges the EU for a Marie Curie Fellowship (H2020-MSCA-IF-2016-751047).
Grant ID : 751047
Funding program : Horizon 2020 (H2020)
Funding organization : European Commission (EC)

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Title: Inorganic Chemistry
  Abbreviation : Inorg. Chem.
Source Genre: Journal
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Publ. Info: Washington, DC : American Chemical Society
Pages: - Volume / Issue: 58 (18) Sequence Number: - Start / End Page: 11883 - 11892 Identifier: ISSN: 0020-1669
CoNE: https://pure.mpg.de/cone/journals/resource/0020-1669