Conformational tuning of magnetic interactions in coupled nanographenes

Phenalenyl (C₁₃H₉) is an open-shell spin-1/2 nanographene. Using scanning tunneling microscopy (STM) inelastic electron tunneling spectroscopy (IETS), covalently-bonded phenalenyl dimers have been shown to feature conductance steps associated with singlet-triplet excitations of a spin-1/2 dimer with antiferromagnetic exchange. In a recent work, we address the possibility of tuning the magnitude of the exchange interactions by varying the dihedral angle between the two molecules within a dimer. Theoretical methods, ranging from density functional theory calculations to many-body model Hamiltonians solved within different levels of approximation, are used to explain STM-IETS measurements of twisted phenalenyl dimers on a h-BN/Rh(111) surface. By means of first-principles calculations, we also propose strategies to induce sizable twist angles in surface-adsorbed phenalenyl dimers via functional groups, including a photoswitchable scheme. This record contains data that support the results discussed in the manuscript.

Identifier
Source https://archive.materialscloud.org/record/2024.187
Metadata Access https://archive.materialscloud.org/xml?verb=GetRecord&metadataPrefix=oai_dc&identifier=oai:materialscloud.org:2267
Provenance
Creator Catarina, Gonçalo; Turco, Elia; Krane, Nils; Bommert, Max; Ortega-Guerrero, Andres; Gröning, Oliver; Ruffieux, Pascal; Fasel, Roman; Pignedoli, Carlo A.
Publisher Materials Cloud
Publication Year 2024
Rights info:eu-repo/semantics/openAccess; Creative Commons Attribution 4.0 International https://creativecommons.org/licenses/by/4.0/legalcode
OpenAccess true
Contact archive(at)materialscloud.org
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Language English
Resource Type Dataset
Discipline Materials Science and Engineering