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Exploring the magnetic properties of the largest single molecule magnets

Schurkus, Henry F. and Chen, Dianteng and O'Rourke, Matthew J. and Cheng, Hai-Ping and Chan, Garnet K.-L. (2020) Exploring the magnetic properties of the largest single molecule magnets. Journal of Physical Chemistry Letters, 11 (10). pp. 3789-3795. ISSN 1948-7185. doi:10.1021/acs.jpclett.0c00020.

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The giant {Mn₇₀} and {Mn₈₄} wheels are the largest nuclearity single-molecule magnets synthesized to date, and understanding their magnetic properties poses a challenge to theory. Starting from first-principles calculations, we explore the magnetic properties and excitations in these wheels using effective spin Hamiltonians. We find that the unusual geometry of the superexchange pathways leads to weakly coupled {Mn₇} subunits carrying an effective S = 2 spin. The spectrum exhibits a hierarchy of energy scales and massive degeneracies, with the lowest-energy excitations arising from Heisenberg-ring-like excitations of the {Mn₇} subunits around the wheel. We further describe how weak longer-range couplings can select the precise spin ground-state of the Mn wheels out of the nearly degenerate ground-state band.

Item Type:Article
Related URLs:
URLURL TypeDescription Paper
Schurkus, Henry F.0000-0002-3210-5929
Chen, Dianteng0000-0001-5483-6813
O'Rourke, Matthew J.0000-0002-5779-2577
Cheng, Hai-Ping0000-0001-5990-1725
Chan, Garnet K.-L.0000-0001-8009-6038
Additional Information:© 2020 American Chemical Society. Received: January 3, 2020; Accepted: April 24, 2020; Published: April 24, 2020. This work was supported as part of the Center for Molecular Magnetic Quantum Materials, an Energy Frontier Research Center funded by the U.S. Department of Energy, Office of Science, Basic Energy Sciences under award no. DE-SC0019330. Computations were performed at NERSC and UFRC. We thank Ashlyn Hale for help with the {Mn₈₄} crystal structures. H.F.S. acknowledges funding from the European Union’s Framework Programme for Research and Innovation Horizon 2020 (2014-2020) under Marie Skłodowska-Curie Grant agreement no. 754388 and from LMUexcellent as part of LMU Munich’s funding as a University of Excellence within the framework of the German Excellence Strategy. Author Contributions: H.F.S. and D.C. contributed equally to this work. The authors declare no competing financial interest.
Funding AgencyGrant Number
Department of Energy (DOE)DE-SC0019330
Marie Curie Fellowship754388
Ludwig Maximilian University of MunichUNSPECIFIED
Issue or Number:10
Record Number:CaltechAUTHORS:20200303-082205837
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Official Citation:Exploring the Magnetic Properties of the Largest Single-Molecule Magnets. Henry F. Schurkus, Dianteng Chen, Matthew J. O’Rourke, Hai-Ping Cheng, and Garnet Kin-Lic Chan. The Journal of Physical Chemistry Letters 2020 11 (10), 3789-3795; DOI: 10.1021/acs.jpclett.0c00020
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:101672
Deposited By: Tony Diaz
Deposited On:03 Mar 2020 18:48
Last Modified:16 Nov 2021 18:04

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