2026-06-03T23:03:41Z https://archive.materialscloud.org/oai2d

oai:materialscloud.org:851 2021-09-20T16:30:22Z openaire_data community-mcarchive

Turco, Elia Eimre, Kristjan Fasel, Roman Ruffieux, Pascal Turco, Elia Mishra, Shantanu Melidonie, Jason Eimre, Kristjan Obermann, Sebastian Pignedoli, Carlo A. Fasel, Roman Feng, Xinliang Ruffieux, Pascal 2021-09-20 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. application/octet-stream application/gzip application/octet-stream application/octet-stream text/markdown https://doi.org/10.24435/materialscloud:j7-51 oai:materialscloud.org:851 mcid:2021.151 eng Materials Cloud https://doi.org/10.1021/acs.jpclett.1c02381 https://renkulab.io/projects/new?data=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 https://renkulab.io/projects/new?data=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 https://archive.materialscloud.org/communities/mcarchive https://doi.org/10.24435/materialscloud:4f-d8 info:eu-repo/semantics/openAccess Creative Commons Attribution 4.0 International https://creativecommons.org/licenses/by/4.0/legalcode MARVEL/DD3 nanographene ab initio simulations scanning tunneling microscopy zethrenes H2020 ERC Graphene flagship On-surface synthesis and characterization of super-nonazethrene info:eu-repo/semantics/other