Issue 6, 2020

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

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

Supplementary files

Article information

Article type
Edge Article
Submitted
25 Jūn. 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
Creative Commons BY license

Chem. Sci., 2020,11, 1593-1598

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

This article is licensed under a Creative Commons Attribution 3.0 Unported Licence. You can use material from this article in other publications without requesting further permissions from the RSC, provided that the correct acknowledgement is given.

Read more about how to correctly acknowledge RSC content.

Social activity

Spotlight

Advertisements