Superexchange Mechanism in Coupled Triangulenes Forming Spin-1 Chains.
Nano Lett
; 2024 Jun 05.
Article
em En
| MEDLINE
| ID: mdl-38836571
ABSTRACT
We show that the origin of the antiferromagnetic coupling in spin-1 triangulene chains, which were recently synthesized and measured by Mishra et al. ( Nature 2021, 598, 287-292), originates from a superexchange mechanism. This process, mediated by intertriangulene states, opens the possibility to control parameters in the effective bilinear-biquadratic spin model. We start from the derivation of an effective tight-binding model for triangulene chains using a combination of tight-binding and Hartree-Fock methods fitted to hybrid density functional theory results. Next, correlation effects are investigated within the configuration interaction method. Our low-energy many-body spectrum for NTr = 2 and NTr = 4 triangulene chains agree well with the bilinear-biquadratic spin-1 chain antiferromagnetic model when indirect coupling processes and superexchange coupling between triangulene spins are taken into account.
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Bases de dados:
MEDLINE
Idioma:
En
Revista:
Nano Lett
Ano de publicação:
2024
Tipo de documento:
Article
País de afiliação:
Alemanha