Magnetic interactions between radical pairs in chiral graphene nanoribbons

  1. Wang, Tao
  2. Sanz, Sofia
  3. Castro-Esteban, Jesús
  4. Lawrence, James
  5. Berdonces-Layunta, Alejandro
  6. Mohammed, Mohammed S. G.
  7. Vilas-Varela, Manuel
  8. Corso, Martina
  9. Peña, Diego
  10. Frederiksen, Thomas
  11. de Oteyza, Dimas G.

Editor: Zenodo

Año de publicación: 2021

Tipo: Dataset

DOI: 10.5281/ZENODO.6551318 lock_openAcceso abierto editor

Resumen

OPEN DATA related to the research publication: T. Wang, S. Sanz, J. Castro-Esteban, J. Lawrence, A. Berdonces-Layunta, M. S. G. Mohammed, M. Vilas-Varela, M. Corso, D. Peña, T. Frederiksen, and D. G. de Oteyza<br> <em>Magnetic interactions between radical pairs in chiral graphene nanoribbons</em><br> Nano Lett. <strong>22</strong>, 164-171 (2022) [arXiv:2108.13473] Abstract: Open-shell graphene nanoribbons have become promising candidates for future applications, including quantum technologies. Here, we characterize magnetic states hosted by chiral graphene nanoribbons (chGNRs). The substitution of a hydrogen atom at the chGNR edge by a ketone effectively adds one p<sub>z</sub> electron to the π-electron network, producing an unpaired π-radical. A similar scenario occurs for regular ketone-functionalized chGNRs in which one ketone is missing. Two such radical states can interact via exchange coupling, and we study those interactions as a function of their relative position, which includes a remarkable dependence on the chirality, as well as on the nature of the surrounding ribbon, that is, with or without ketone functionalization. Besides, we determine the parameters whereby this type of system with oxygen heteroatoms can be adequately described within the widely used mean-field Hubbard model. Altogether, we provide insight to both theoretically model and devise GNR-based nanostructures with tunable magnetic properties.