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Steering Large Magnetic Exchange Coupling in Nanographenes near the Closed-Shell to Open-Shell Transition

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    Steering Large Magnetic Exchange Coupling in Nanographenes near the Closed-Shell to Open-Shell Transition
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    Journal of the American Chemical Society

    Cite this: J. Am. Chem. Soc. 2023, 145, 5, 2968–2974
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    https://doi.org/10.1021/jacs.2c11431
    Published January 28, 2023
    Copyright © 2023 American Chemical Society
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    Abstract

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    The design of open-shell carbon-based nanomaterials is at the vanguard of materials science, steered by their beneficial magnetic properties like weaker spin–orbit coupling than that of transition metal atoms and larger spin delocalization, which are of potential relevance for future spintronics and quantum technologies. A key parameter in magnetic materials is the magnetic exchange coupling (MEC) between unpaired spins, which should be large enough to allow device operation at practical temperatures. In this work, we theoretically and experimentally explore three distinct families of nanographenes (NGs) (A, B, and C) featuring majority zigzag peripheries. Through many-body calculations, we identify a transition from a closed-shell ground state to an open-shell ground state upon an increase of the molecular size. Our predictions indicate that the largest MEC for open-shell NGs occurs in proximity to the transition between closed-shell and open-shell states. Such predictions are corroborated by the on-surface syntheses and structural, electronic, and magnetic characterizations of three NGs (A[3,5], B[4,5], and C[4,3]), which are the smallest open-shell systems in their respective chemical families and are thus located the closest to the transition boundary. Notably, two of the NGs (B[4,5] and C[4,3]) feature record values of MEC (close to 200 meV) measured on the Au(111) surface. Our strategy for maximizing the MEC provides perspectives for designing carbon nanomaterials with robust magnetic ground states.

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    Cited By

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    This article is cited by 7 publications.

    1. Alejandro Jiménez-Martín, Zdenka Sosnová, Diego Soler, Benjamin Mallada, Héctor González-Herrero, Shayan Edalatmanesh, Nazario Martín, David Écija, Pavel Jelínek, Bruno de la Torre. Atomically Precise Control of Topological State Hybridization in Conjugated Polymers. ACS Nano 2024, 18 (43) , 29902-29912. https://doi.org/10.1021/acsnano.4c10357
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    Journal of the American Chemical Society

    Cite this: J. Am. Chem. Soc. 2023, 145, 5, 2968–2974
    Click to copy citationCitation copied!
    https://doi.org/10.1021/jacs.2c11431
    Published January 28, 2023
    Copyright © 2023 American Chemical Society
    Request reuse permissions

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