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Issue 6, 2020
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Design of high-temperature f-block molecular nanomagnets through the control of vibration-induced spin relaxation

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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 vibration-induced 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.

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

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Supplementary files

Article information


Submitted
25 Jun 2019
Accepted
01 Dec 2019
First published
02 Dec 2019

This article is Open Access
All publication charges for this article have been paid for by the Royal Society of Chemistry

Chem. Sci., 2020,11, 1593-1598
Article type
Edge Article

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

L. Escalera-Moreno, J. J. Baldoví, A. Gaita-Ariño and E. Coronado, Chem. Sci., 2020, 11, 1593
DOI: 10.1039/C9SC03133B

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