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<p>Graphene nanoribbons are versatile platforms for developing novel magnetic phases with applications in emerging technologies. Compared to molecular magnets based on transition-metal complexes, weak spin-orbit couplings (SOC) and hyperfine interactions (HFI) in carbon-based materials offer the perspective of developing magnetic states with prolonged spin coherences. In this work, we study the spin dynamics in solution for a series of open-shell triangulene-based nanographenes ([3]-rhombene and Clar’s goblet) in their lowest-energy triplet state. Developing the Redfield equations for triplet states enables the identification of the contribution of the SOC, HFI and zero-field splitting decoherences to the electronic spin relaxation. We perform density functional theory simulations to evaluate the impact of the length of the nanoribbons on the magnetic properties and thus on the relaxation times. We demonstrate that the magnetic properties of the selected nanoribbons are determined by the strong localization of the unpaired electrons on the triangulene units. Additionally, we show that for weak magnetic fields the spin dynamics are governed by HFI decoherences, but for stronger fields the SOC decoherences also play a role. The strong contribution of HFI to spin dynamics indicates the possibility of chemical substitution influencing the electronic spin dynamics.</p>

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Electronic spin relaxation in triangulene-based nanographenes

  • 期刊论文

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  • 发表日期：

    2025年7月23日

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  • Alicia Omist,
  • Roberto A. Boto

摘要

Graphene nanoribbons are versatile platforms for developing novel magnetic phases with applications in emerging technologies. Compared to molecular magnets based on transition-metal complexes, weak spin-orbit couplings (SOC) and hyperfine interactions (HFI) in carbon-based materials offer the perspective of developing magnetic states with prolonged spin coherences. In this work, we study the spin dynamics in solution for a series of open-shell triangulene-based nanographenes ([3]-rhombene and Clar’s goblet) in their lowest-energy triplet state. Developing the Redfield equations for triplet states enables the identification of the contribution of the SOC, HFI and zero-field splitting decoherences to the electronic spin relaxation. We perform density functional theory simulations to evaluate the impact of the length of the nanoribbons on the magnetic properties and thus on the relaxation times. We demonstrate that the magnetic properties of the selected nanoribbons are determined by the strong localization of the unpaired electrons on the triangulene units. Additionally, we show that for weak magnetic fields the spin dynamics are governed by HFI decoherences, but for stronger fields the SOC decoherences also play a role. The strong contribution of HFI to spin dynamics indicates the possibility of chemical substitution influencing the electronic spin dynamics.