Steering large magnetic exchange coupling in nanographenes near the closed-shell to open-shell transition

0570931 - FZÚ 2024 RIV US eng J - Journal Article
Biswas, K. - Soler Polo, Diego Manuel - Mishra, S. - Chen, Q. - Yao, X. - Sánchez-Grande, A. - Eimre, K. - Mutombo, Pingo - Martín-Fuentes, C. - Lauwaet, K. - Gallego, J. M. - Ruffieux, P. - Pignedoli, C.A. - Müllen, K. - Miranda, R. - Urgel, J. I. - Narita, A. - Fasel, R. - Jelínek, Pavel - Écija, D.
Steering large magnetic exchange coupling in nanographenes near the closed-shell to open-shell transition.
Journal of the American Chemical Society. Roč. 145, č. 5 (2023), s. 2968-2974. ISSN 0002-7863. E-ISSN 1520-5126
R&D Projects: GA ČR(CZ) GX20-13692X
Research Infrastructure: e-INFRA CZ - 90140; CzechNanoLab - 90110; CzechNanoLab II - 90251
Institutional support: RVO:68378271
Keywords : nanographenes * SPM * PAH * magnetism
OECD category: Condensed matter physics (including formerly solid state physics, supercond.)
Impact factor: 15, year: 2022
Method of publishing: Limited access
https://doi.org/10.1021/jacs.2c11431

The design of open-shell carbon-based nanomaterials is at the vanguard of materials science, steered by their beneficial magnetic properties like weaker spin−orbit coupling than that of transition metal atoms and larger spin delocalization, which are of potential relevance for future spintronics and quantum technologies. A key parameter in magnetic materials is the magnetic exchange coupling (MEC) between unpaired spins, which should be large enough to allow device operation at practical temperatures. In this work, we theoretically and experimentally explore three distinct families of nanographenes (NGs) (A, B, and C) featuring majority zigzag peripheries. Through many-body calculations, we identify a transition from a closed-shell ground state to an openshell ground state upon an increase of the molecular size. Our predictions indicate that the largest MEC for open-shell NGs occurs in proximity to the transition between closed-shell and openshell states.
Permanent Link: https://hdl.handle.net/11104/0342269