Magnetic Interactions Between Radical Pairs in Chiral Graphene Nanoribbons

Authors:
Open Access
Publisher website
Google Scholar
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 pz 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.
Funding Information
  • Consejo Superior de Investigaciones Cient??ficas (ILINKC20002)
  • European Regional Development Fund
  • Ministerio de Econom??a y Competitividad (FJC2019-041202-I, PID2019-107338RB-C62, PID2019-107338RB-C63, PID2020-115406GB-I00)
  • H2020 Marie Sk??odowska-Curie Actions (101022150)
  • H2020 Future and Emerging Technologies (863098)
  • Eusko Jaurlaritza (IT-1255-19, PI_2020_1_0014)
  • Xunta de Galicia (ED431G2019/03)
  • Hezkuntza, Hizkuntza Politika Eta Kultura Saila, Eusko Jaurlaritza (PRE_2020_2_0049)

This publication has 49 references indexed in Scilit: