On-surface synthesis and characterization of super-nonazethrene

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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>Turco, Elia</dc:creator>
  <dc:creator>Mishra, Shantanu</dc:creator>
  <dc:creator>Melidonie, Jason</dc:creator>
  <dc:creator>Eimre, Kristjan</dc:creator>
  <dc:creator>Obermann, Sebastian</dc:creator>
  <dc:creator>Pignedoli, Carlo A.</dc:creator>
  <dc:creator>Fasel, Roman</dc:creator>
  <dc:creator>Feng, Xinliang</dc:creator>
  <dc:creator>Ruffieux, Pascal</dc:creator>
  <dc:date>2021-09-20</dc:date>
  <dc:description>This record contains data to support the findings discussed in our recent work on the synthesis and characterization of super-nonazethrene. Beginning with the early work of Clar et al. in 1955, zethrenes and their laterally-extended homologues, super-zethrenes, have been intensively studied in the solution phase, and are widely investigated as optical and charge transport materials. Super-zethrenes are also considered to exhibit an open-shell ground state. Zethrenes may thus serve as model compounds to investigate nanoscale π-magnetism. However, their synthesis is extremely challenging due to their high reactivity. In the work we report here a combined in-solution and on-surface synthesis of the hitherto largest zethrene homologue – super-nonazethrene – on Au(111). Using single-molecule scanning tunneling microscopy and spectroscopy, we show that super-nonazethrene exhibits an open-shell singlet ground state featuring a large spin polarization-driven electronic gap of 1 eV. We obtain real-space maps of the frontier molecular orbitals, and find that they correspond to singly occupied molecular orbitals. In consistence with the emergence of an open-shell ground state, high-resolution tunneling spectroscopy reveals inelastic singlet-triplet spin excitations in super-nonazethrene, characterized by a strong intramolecular magnetic exchange coupling of 51 meV. Further insights are gained by mean-field and many-body perturbation theory calculations. Given the paucity of zethrene chemistry on surfaces, our results therefore provide unprecedented access to large open-shell zethrene compounds amenable to scanning probe measurements, with potential application in molecular spintronics.</dc:description>
  <dc:identifier>https://archive.materialscloud.org/record/2021.151</dc:identifier>
  <dc:identifier>doi:10.24435/materialscloud:j7-51</dc:identifier>
  <dc:identifier>mcid:2021.151</dc:identifier>
  <dc:identifier>oai:materialscloud.org:851</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/DD3</dc:subject>
  <dc:subject>nanographene</dc:subject>
  <dc:subject>ab initio simulations</dc:subject>
  <dc:subject>scanning tunneling microscopy</dc:subject>
  <dc:subject>zethrenes</dc:subject>
  <dc:subject>H2020</dc:subject>
  <dc:subject>ERC</dc:subject>
  <dc:subject>Graphene flagship</dc:subject>
  <dc:title>On-surface synthesis and characterization of super-nonazethrene</dc:title>
  <dc:type>Dataset</dc:type>
</oai_dc:dc>