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Spin polarization in graphene nanoribbons functionalized with nitroxide

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Abstract

Fine-tuning of magnetic states via an understanding of spin injection on the edge of graphene nanoribbons should allow for greater flexibility of the design of graphene-based spintronics. On the basis of calculations, we predict that coupling constants of the exchange interaction in the series of nitroxide-functionalized ribbon compounds are antiferromagnetic across the ribbons with values 0.2–0.4 cm−1 and ferromagnetic along the ribbon with absolute values from 0.05 to 0.07 cm−1. Such interacting nitroxide groups induce spin polarization of the edge states of stable graphene nanoribbons.

Exchange coupling constants inducing spin polarization in graphene nanoribbons functionalized with nitroxides.

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Acknowledgments

This work was financially supported by the Russian Science Foundation (grant 18-13-00173). ET is grateful to Dr. D. Stass for discussions regarding this work.

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Authors and Affiliations

  1. International Tomography Center, 3a Institutskaya Str, Novosibirsk, 630090, Russia

    Vitaly Morozov

  2. Novosibirsk State University, 2 Pirogova Str, Novosibirsk, 630090, Russia

    Vitaly Morozov & Evgeny Tretyakov

  3. N. N. Vorozhtsov Institute of Organic Chemistry, 9 Ac. Lavrentiev Avenue, Novosibirsk, 630090, Russia

    Evgeny Tretyakov

Authors
  1. Vitaly Morozov
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  2. Evgeny Tretyakov
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Correspondence to Evgeny Tretyakov.

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Morozov, V., Tretyakov, E. Spin polarization in graphene nanoribbons functionalized with nitroxide. J Mol Model 25, 58 (2019). https://doi.org/10.1007/s00894-019-3944-4

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