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

Chemical Science
Luis Escalera-MorenoEugenio Coronado

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.

References

Aug 11, 2012·Dalton Transactions : an International Journal of Inorganic Chemistry·Jeffrey D Rinehart, Jeffrey R Long
Sep 11, 2012·Dalton Transactions : an International Journal of Inorganic Chemistry·José J BaldovíAlejandro Gaita-Ariño
Jun 25, 2015·Dalton Transactions : an International Journal of Inorganic Chemistry·José J BaldovíEugenio Coronado
Nov 6, 2015·Chemistry : a European Journal·Maria A AntunesEugenio Coronado
Feb 3, 2016·Journal of Computational Chemistry·Salvador Cardona-SerraEugenio Coronado
Mar 7, 2017·Nature Communications·Alessandro LunghiStefano Sanvito
Mar 30, 2017·The Journal of Physical Chemistry Letters·L Escalera-MorenoE Coronado
Aug 25, 2017·Nature·Conrad A P GoodwinDavid P Mills
Nov 4, 2017·The Journal of Chemical Physics·P P HallmenJ van Slageren
Nov 8, 2018·Chemistry : a European Journal·Joana T CoutinhoLaura C J Pereira
Nov 23, 2019·The Journal of Physical Chemistry Letters·Aman UllahAlejandro Gaita-Ariño

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Citations

Jun 27, 2020·Dalton Transactions : an International Journal of Inorganic Chemistry·Daniel Aravena, Eliseo Ruiz
Sep 16, 2020·Dalton Transactions : an International Journal of Inorganic Chemistry·Joydev AcharyaVadapalli Chandrasekhar
Nov 11, 2020·The Journal of Chemical Physics·Alessandro Lunghi, Stefano Sanvito
Oct 15, 2020·Angewandte Chemie·Luana C de CamargoRoberta Sessoli
Jul 16, 2020·The Journal of Physical Chemistry Letters·Alessandro Lunghi, Stefano Sanvito
Sep 2, 2021·Journal of the American Chemical Society·Matteo BrigantiAlessandro Lunghi

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