Tailoring magnetism of graphene nanoflakes via tip-controlled dehydrogenation

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{
  "metadata": {
    "edited_by": 576, 
    "owner": 1118, 
    "_oai": {
      "id": "oai:materialscloud.org:2193"
    }, 
    "description": "Atomically precise graphene nanoflakes called nanographenes have emerged as a promising platform to realize carbon magnetism. Their ground state spin configuration can be anticipated by Ovchinnikov-Lieb rules based on the mismatch of \u03c0 electrons from two sublattices. While rational geometrical design achieves specific spin configurations, further direct control over the \u03c0 electrons offers a desirable extension for efficient spin manipulations and potential quantum device operations. To this end,  in a recent publication, we applied a site-specific dehydrogenation using a scanning tunneling microscope tip to nanographenes deposited on a Au(111) substrate, which showed the capability of precisely tailoring the underlying \u03c0-electron system and therefore efficiently manipulating their magnetism. Through first-principles calculations and tight-binding meanfield-Hubbard modeling, we demonstrated that the dehydrogenation-induced Au\u2014C bond formation along with the resulting hybridization between frontier \u03c0 orbitals and Au substrate states effectively eliminate the unpaired \u03c0 electron. Our results establish an efficient technique for controlling the magnetism of nanographenes. This record contains data that support the scientific results discussed in our manuscript.", 
    "mcid": "2024.79", 
    "id": "2193", 
    "license": "Creative Commons Attribution 4.0 International", 
    "license_addendum": null, 
    "references": [
      {
        "citation": "Zhao, Chenxiao, et al. \"Tailoring Magnetism of Graphene Nanoflakes via Tip-Controlled Dehydrogenation.\" Physical review letters 132.4 (2024): 046201.", 
        "type": "Journal reference", 
        "comment": "paper in which the method is described", 
        "doi": "https://doi.org/10.1103/PhysRevLett.132.046201"
      }
    ], 
    "doi": "10.24435/materialscloud:yh-fj", 
    "keywords": [
      "magnetic nanographene", 
      "CSCS", 
      "MARVEL/P4", 
      "SNSF", 
      "DFT", 
      "STM", 
      "on surface synthesis"
    ], 
    "contributors": [
      {
        "affiliations": [
          "Swiss Federal Laboratories for Materials Science and Technology, D\u00fcbendorf, Switzerland"
        ], 
        "familyname": "Zhao", 
        "email": "chenxiao.zhao@emap.ch", 
        "givennames": "Chenxiao"
      }, 
      {
        "affiliations": [
          "Faculty of Chemistry and Food Chemistry, and Center for Advancing Electronics Dresden, Technical University of Dresden, Dresden 01062, Germany"
        ], 
        "familyname": "Huang", 
        "givennames": "Qiang"
      }, 
      {
        "affiliations": [
          "Department of Chemistry, University of Zurich, Zurich 8057, Switzerland"
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        "familyname": "Valenta", 
        "givennames": "Leo\u0161"
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      {
        "affiliations": [
          "Swiss Federal Laboratories for Materials Science and Technology, D\u00fcbendorf, Switzerland"
        ], 
        "familyname": "Eimre", 
        "givennames": "Kristjan"
      }, 
      {
        "affiliations": [
          "Faculty of Chemistry and Food Chemistry, and Center for Advancing Electronics Dresden, Technical University of Dresden, Dresden 01062, Germany"
        ], 
        "familyname": "Yang", 
        "givennames": "Lin"
      }, 
      {
        "affiliations": [
          "Swiss Federal Laboratories for Materials Science and Technology, D\u00fcbendorf, Switzerland"
        ], 
        "familyname": "V. Yakutovich", 
        "givennames": "Aliaksandr"
      }, 
      {
        "affiliations": [
          "Swiss Federal Laboratories for Materials Science and Technology, D\u00fcbendorf, Switzerland"
        ], 
        "familyname": "Xu", 
        "givennames": "Wangwei"
      }, 
      {
        "affiliations": [
          "Faculty of Chemistry and Food Chemistry, and Center for Advancing Electronics Dresden, Technical University of Dresden, Dresden 01062, Germany", 
          "Max Planck Institute of Microstructure Physics, Weinberg 2, Halle 06120, Germany"
        ], 
        "familyname": "Feng", 
        "givennames": "Xinliang"
      }, 
      {
        "affiliations": [
          "Department of Chemistry, University of Zurich, Zurich 8057, Switzerland"
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        "familyname": "Jur\u00ed\u010dek", 
        "givennames": "Michal"
      }, 
      {
        "affiliations": [
          "Swiss Federal Laboratories for Materials Science and Technology, D\u00fcbendorf, Switzerland", 
          "Department of Chemistry, Biochemistry and Pharmaceutical Sciences, University of Bern, Bern 3012, Switzerland"
        ], 
        "familyname": "Fasel", 
        "givennames": "Roman"
      }, 
      {
        "affiliations": [
          "Swiss Federal Laboratories for Materials Science and Technology, D\u00fcbendorf, Switzerland"
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        "familyname": "Ruffieux", 
        "email": "pascal.ruffieux@empa.ch", 
        "givennames": "Pascal"
      }, 
      {
        "affiliations": [
          "Swiss Federal Laboratories for Materials Science and Technology, D\u00fcbendorf, Switzerland"
        ], 
        "familyname": "Pignedoli", 
        "email": "carlo.pignedoli@empa.ch", 
        "givennames": "Carlo A."
      }
    ], 
    "conceptrecid": "2192", 
    "version": 1, 
    "publication_date": "May 23, 2024, 13:28:48", 
    "is_last": true, 
    "status": "published", 
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    "title": "Tailoring magnetism of graphene nanoflakes via tip-controlled dehydrogenation"
  }, 
  "id": "2193", 
  "updated": "2024-05-23T11:28:49.026531+00:00", 
  "created": "2024-05-21T13:49:56.471924+00:00", 
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}