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Título: | Magnetic interactions between radical pairs in chiral graphene nanoribbons |
Autor: | Wang, Tao CSIC ORCID; Sanz, Sofía; Castro-Esteban, Jesús; Lawrence, James CSIC ORCID; Berdonces-Layunta, Alejandro CSIC; Mohammed, Mohammed S. G.; Vilas-Varela, Manuel; Corso, Martina CSIC ORCID ; Peña, Diego; Frederiksen, Thomas; Oteyza, Dimas G. de CSIC ORCID | Palabras clave: | Magnetism Spin interaction Graphene nanoribbon Heteroatom substitution Scanning tunneling microscopy Density functional theory |
Fecha de publicación: | 2022 | Editor: | American Chemical Society | Citación: | Nano Letters 22(1): 164-171 (2022) | Resumen: | 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. | Versión del editor: | https://doi.org/10.1021/acs.nanolett.1c03578 | URI: | http://hdl.handle.net/10261/275182 | DOI: | 10.1021/acs.nanolett.1c03578 | E-ISSN: | 1530-6984 |
Aparece en las colecciones: | (CFM) Artículos |
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magneticnano.pdf | 5,9 MB | Adobe PDF | Visualizar/Abrir |
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