Conformational tuning of magnetic interactions in coupled nanographenes

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{
  "revision": 6, 
  "id": "2267", 
  "created": "2024-07-19T13:50:58.269222+00:00", 
  "metadata": {
    "doi": "10.24435/materialscloud:ze-41", 
    "status": "published", 
    "title": "Conformational tuning of magnetic interactions in coupled nanographenes", 
    "mcid": "2024.187", 
    "license_addendum": null, 
    "_files": [
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        "description": "readme file in YAML form detailing the content of the record", 
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    "owner": 1425, 
    "_oai": {
      "id": "oai:materialscloud.org:2267"
    }, 
    "keywords": [
      "MARVEL/P4", 
      "SNSF", 
      "Magnetic nanographenes", 
      "DMRG", 
      "STM/STS"
    ], 
    "conceptrecid": "2266", 
    "is_last": true, 
    "references": [
      {
        "type": "Journal reference", 
        "doi": "10.1021/acs.nanolett.4c03518", 
        "comment": "Manuscript where the results are discussed", 
        "citation": "G. Catarina, E. Turco, N. Krane, M. Bommert, A. Ortega-Guerrero, O. Gr\u00f6ning, P. Ruffieux, R. Fasel, C. A. Pignedoli, Nano Letters 24, 12536\u201312544 (2024)"
      }
    ], 
    "publication_date": "Nov 26, 2024, 17:44:01", 
    "license": "Creative Commons Attribution 4.0 International", 
    "id": "2267", 
    "description": "Phenalenyl (C\u2081\u2083H\u2089) 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.", 
    "version": 1, 
    "contributors": [
      {
        "email": "goncalo.catarina@empa.ch", 
        "affiliations": [
          "nanotech@surfaces Laboratory, Empa\u2014Swiss Federal Laboratories for Materials Science and Technology, 8600 D\u00fcbendorf, Switzerland"
        ], 
        "familyname": "Catarina", 
        "givennames": "Gon\u00e7alo"
      }, 
      {
        "affiliations": [
          "nanotech@surfaces Laboratory, Empa\u2014Swiss Federal Laboratories for Materials Science and Technology, 8600 D\u00fcbendorf, Switzerland"
        ], 
        "familyname": "Turco", 
        "givennames": "Elia"
      }, 
      {
        "affiliations": [
          "nanotech@surfaces Laboratory, Empa\u2014Swiss Federal Laboratories for Materials Science and Technology, 8600 D\u00fcbendorf, Switzerland"
        ], 
        "familyname": "Krane", 
        "givennames": "Nils"
      }, 
      {
        "affiliations": [
          "nanotech@surfaces Laboratory, Empa\u2014Swiss Federal Laboratories for Materials Science and Technology, 8600 D\u00fcbendorf, Switzerland"
        ], 
        "familyname": "Bommert", 
        "givennames": "Max"
      }, 
      {
        "affiliations": [
          "nanotech@surfaces Laboratory, Empa\u2014Swiss Federal Laboratories for Materials Science and Technology, 8600 D\u00fcbendorf, Switzerland"
        ], 
        "familyname": "Ortega-Guerrero", 
        "givennames": "Andres"
      }, 
      {
        "affiliations": [
          "nanotech@surfaces Laboratory, Empa\u2014Swiss Federal Laboratories for Materials Science and Technology, 8600 D\u00fcbendorf, Switzerland"
        ], 
        "familyname": "Gr\u00f6ning", 
        "givennames": "Oliver"
      }, 
      {
        "email": "pascal.ruffieux@empa.ch", 
        "affiliations": [
          "nanotech@surfaces Laboratory, Empa\u2014Swiss Federal Laboratories for Materials Science and Technology, 8600 D\u00fcbendorf, Switzerland"
        ], 
        "familyname": "Ruffieux", 
        "givennames": "Pascal"
      }, 
      {
        "affiliations": [
          "nanotech@surfaces Laboratory, Empa\u2014Swiss Federal Laboratories for Materials Science and Technology, 8600 D\u00fcbendorf, Switzerland", 
          "Department of Chemistry, Biochemistry and Pharmaceutical Sciences, University of Bern, 3012 Bern, Switzerland"
        ], 
        "familyname": "Fasel", 
        "givennames": "Roman"
      }, 
      {
        "email": "carlo.pignedoli@empa.ch", 
        "affiliations": [
          "nanotech@surfaces Laboratory, Empa\u2014Swiss Federal Laboratories for Materials Science and Technology, 8600 D\u00fcbendorf, Switzerland"
        ], 
        "familyname": "Pignedoli", 
        "givennames": "Carlo A."
      }
    ], 
    "edited_by": 576
  }, 
  "updated": "2024-11-26T16:44:01.082006+00:00"
}