Conformational tuning of magnetic interactions in coupled nanographenes

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<oai_dc:dc xmlns:dc="http://purl.org/dc/elements/1.1/" xmlns:oai_dc="http://www.openarchives.org/OAI/2.0/oai_dc/" xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance" xsi:schemaLocation="http://www.openarchives.org/OAI/2.0/oai_dc/ http://www.openarchives.org/OAI/2.0/oai_dc.xsd">
  <dc:creator>Catarina, Gonçalo</dc:creator>
  <dc:creator>Turco, Elia</dc:creator>
  <dc:creator>Krane, Nils</dc:creator>
  <dc:creator>Bommert, Max</dc:creator>
  <dc:creator>Ortega-Guerrero, Andres</dc:creator>
  <dc:creator>Gröning, Oliver</dc:creator>
  <dc:creator>Ruffieux, Pascal</dc:creator>
  <dc:creator>Fasel, Roman</dc:creator>
  <dc:creator>Pignedoli, Carlo A.</dc:creator>
  <dc:date>2024-11-26</dc:date>
  <dc:description>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.</dc:description>
  <dc:identifier>https://materialscloud-archive-failover.cineca.it/record/2024.187</dc:identifier>
  <dc:identifier>doi:10.24435/materialscloud:ze-41</dc:identifier>
  <dc:identifier>mcid:2024.187</dc:identifier>
  <dc:identifier>oai:materialscloud.org:2267</dc:identifier>
  <dc:language>en</dc:language>
  <dc:publisher>Materials Cloud</dc:publisher>
  <dc:rights>info:eu-repo/semantics/openAccess</dc:rights>
  <dc:rights>Creative Commons Attribution 4.0 International https://creativecommons.org/licenses/by/4.0/legalcode</dc:rights>
  <dc:subject>MARVEL/P4</dc:subject>
  <dc:subject>SNSF</dc:subject>
  <dc:subject>Magnetic nanographenes</dc:subject>
  <dc:subject>DMRG</dc:subject>
  <dc:subject>STM/STS</dc:subject>
  <dc:title>Conformational tuning of magnetic interactions in coupled nanographenes</dc:title>
  <dc:type>Dataset</dc:type>
</oai_dc:dc>