Electronic structure of mononuclear and radical-bridged dinuclear cobalt(II) single-molecule magnets

David Hunger, Julia Netz, Simon Suhr, Komalavalli Thirunavukkuarasu, Hans Engelkamp, Björn Fåk, Uta Albold, Julia Beerhues, Wolfgang Frey, Ingo Hartenbach, Michael Schulze, Wolfgang Wernsdorfer, Biprajit Sarkar (), Andreas Köhn () and Joris Slageren ()
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David Hunger: University of Stuttgart
Julia Netz: University of Stuttgart
Simon Suhr: University of Stuttgart
Komalavalli Thirunavukkuarasu: Florida A&M University
Hans Engelkamp: HFML-FELIX
Björn Fåk: Insitut Laue-Langevin
Uta Albold: Freie Universität Berlin
Julia Beerhues: University of Stuttgart
Wolfgang Frey: University of Stuttgart
Ingo Hartenbach: University of Stuttgart
Michael Schulze: Karlsruhe Institute of Technology
Wolfgang Wernsdorfer: Karlsruhe Institute of Technology
Biprajit Sarkar: University of Stuttgart
Andreas Köhn: University of Stuttgart
Joris Slageren: University of Stuttgart

Nature Communications, 2025, vol. 16, issue 1, 1-18

Abstract: Abstract Metal-organic compounds that feature magnetic bistability have been proposed as bits for magnetic storage, but progress has been slow. Four-coordinate cobalt(II) complexes feature high inversion barriers of the magnetic moment, but they lack magnetic bistability. Developing radical-bridged polynuclear systems is a promising strategy to encounter this; however detailed investigations of such species are scarce. We report an air-stable radical-bridged dinuclear cobalt(II) complex, studied by a combination of magnetometry and spectroscopy. Fits of the data give D = −113 cm−1 for the zero-field splitting (ZFS) and J = 390 cm−1 for the metal–radical exchange. Ab initio investigations reveal first-order spin–orbit coupling of the quasi-degenerate $${{{{\rm{d}}}}}_{{x}^{2}-{y}^{2}}$$ d x 2 − y 2 and dxy orbitals to be at the heart of the large ZFS. The corresponding transitions are spectroscopically observed, as are transitions related to the exchange coupling. Finally, signatures of spin-phonon coupling are observed and theoretically analyzed. Furthermore, we demonstrate that the spectral features are not predominantly spin excitations, but largely vibrational in character.

Date: 2025
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DOI: 10.1038/s41467-025-57210-0

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