Jump to main content
Jump to site search


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

Abstract

One of the main roadblocks that still hampers 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 in uranium as a magnetic centre. Lastly, we propose chemical modifications in the ligand environment with the aim of suppressing spin relaxation.

Back to tab navigation

Supplementary files

Publication details

The article was received on 25 Jun 2019, accepted on 01 Dec 2019 and first published on 02 Dec 2019


Article type: Edge Article
DOI: 10.1039/C9SC03133B
Chem. Sci., 2020, Accepted Manuscript
  • Open access: Creative Commons BY license
    All publication charges for this article have been paid for by the Royal Society of Chemistry

  •   Request permissions

    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, Accepted Manuscript , DOI: 10.1039/C9SC03133B

    This article is licensed under a Creative Commons Attribution 3.0 Unported Licence. Material from this article can be used in other publications provided that the correct acknowledgement is given with the reproduced material.

    Reproduced material should be attributed as follows:

    • For reproduction of material from NJC:
      [Original citation] - Published by The Royal Society of Chemistry (RSC) on behalf of the Centre National de la Recherche Scientifique (CNRS) and the RSC.
    • For reproduction of material from PCCP:
      [Original citation] - Published by the PCCP Owner Societies.
    • For reproduction of material from PPS:
      [Original citation] - Published by The Royal Society of Chemistry (RSC) on behalf of the European Society for Photobiology, the European Photochemistry Association, and RSC.
    • For reproduction of material from all other RSC journals:
      [Original citation] - Published by The Royal Society of Chemistry.

    Information about reproducing material from RSC articles with different licences is available on our Permission Requests page.

Search articles by author

Spotlight

Advertisements