Large-cavity coronoids with different inner and outer edge structures


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{
  "id": "468", 
  "updated": "2020-07-29T11:15:10.700571+00:00", 
  "metadata": {
    "description": "Coronoids, polycyclic aromatic hydrocarbons with geometrically defined cavities, are promising model structures of porous graphene. This record contains data to support our recent research where we report the on-surface synthesis of C168 and C140 coronoids, referred to as [6]- and [5]coronoid, respectively, using 5,9-dibromo-14-phenylbenzo[m]tetraphene as the precursor. These coronoids entail large cavities (>1 nm) with inner zigzag edges, distinct from their outer armchair edges. While [6]coronoid is planar, [5]coronoid is not. Low-temperature scanning tunneling microscopy/spectroscopy and noncontact atomic force microscopy unveil structural and electronic properties in accordance with those obtained from density functional theory calculations. Detailed analysis of ring current effects identifies the rings with the highest aromaticity of these coronoids, whose pattern matches their Clar structure. The pores of the obtained coronoids offer intriguing possibilities of further functionalization toward advanced host\u2013guest applications.", 
    "contributors": [
      {
        "affiliations": [
          "Empa, Swiss Federal Laboratories for Materials Science and Technology, nanotech@surfaces Laboratory, 8600 D\u00fcbendorf, Switzerland"
        ], 
        "givennames": "Marco", 
        "familyname": "Di Giovannantonio"
      }, 
      {
        "affiliations": [
          "Max Planck Institute for Polymer Research, 55128 Mainz, Germany"
        ], 
        "givennames": "Xuelin", 
        "familyname": "Yao"
      }, 
      {
        "affiliations": [
          "Empa, Swiss Federal Laboratories for Materials Science and Technology, nanotech@surfaces Laboratory, 8600 D\u00fcbendorf, Switzerland"
        ], 
        "givennames": "Kristjan", 
        "familyname": "Eimre"
      }, 
      {
        "affiliations": [
          "Empa, Swiss Federal Laboratories for Materials Science and Technology, nanotech@surfaces Laboratory, 8600 D\u00fcbendorf, Switzerland"
        ], 
        "givennames": "Jos\u00e9 I.", 
        "familyname": "Urgel"
      }, 
      {
        "affiliations": [
          "Empa, Swiss Federal Laboratories for Materials Science and Technology, nanotech@surfaces Laboratory, 8600 D\u00fcbendorf, Switzerland"
        ], 
        "givennames": "Pascal", 
        "familyname": "Ruffieux"
      }, 
      {
        "email": "carlo.pignedoli@empa.ch", 
        "givennames": "Carlo A.", 
        "affiliations": [
          "Empa, Swiss Federal Laboratories for Materials Science and Technology, nanotech@surfaces Laboratory, 8600 D\u00fcbendorf, Switzerland"
        ], 
        "familyname": "Pignedoli"
      }, 
      {
        "affiliations": [
          "Max Planck Institute for Polymer Research, 55128 Mainz, Germany", 
          "Institute of Physical Chemistry, Johannes Gutenberg University Mainz, Duesbergweg 10-14, 55128 Mainz, Germany"
        ], 
        "givennames": "Klaus", 
        "familyname": "M\u00fcllen"
      }, 
      {
        "email": "roman.fasel@empa.ch", 
        "givennames": "Roman", 
        "affiliations": [
          "Empa, Swiss Federal Laboratories for Materials Science and Technology, nanotech@surfaces Laboratory, 8600 D\u00fcbendorf, Switzerland", 
          "Department of Chemistry and Biochemistry, University of Bern, 3012 Bern, Switzerland"
        ], 
        "familyname": "Fasel"
      }, 
      {
        "affiliations": [
          "Max Planck Institute for Polymer Research, 55128 Mainz, Germany", 
          "Organic and Carbon Nanomaterials Unit, Okinawa Institute of Science and Technology Graduate University, Okinawa 904-0495, Japan"
        ], 
        "givennames": "Akimitsu", 
        "familyname": "Narita"
      }
    ], 
    "title": "Large-cavity coronoids with different inner and outer edge structures", 
    "license_addendum": null, 
    "mcid": "2020.83", 
    "id": "468", 
    "is_last": true, 
    "_oai": {
      "id": "oai:materialscloud.org:468"
    }, 
    "publication_date": "Jul 29, 2020, 13:15:10", 
    "edited_by": 100, 
    "status": "published", 
    "version": 1, 
    "license": "Creative Commons Attribution 4.0 International", 
    "_files": [
      {
        "key": "ReadMe.yaml", 
        "size": 21528, 
        "description": "ReadME file in yaml format describing the content of the record", 
        "checksum": "md5:02f93efa8f64312c317f3a39bebbd0d4"
      }, 
      {
        "key": "data.tgz", 
        "size": 19908168, 
        "description": "tar file containing all files described in ReadME.yaml", 
        "checksum": "md5:e1c5f50f07880797c3146ff8ed3b879b"
      }, 
      {
        "key": "cp2k_calculations.aiida", 
        "size": 450832085, 
        "description": "archive of AiiDA nodes for the calculations performed within AiiDA", 
        "checksum": "md5:f79accc092c333ec00325bff07a177ee"
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    ], 
    "owner": 26, 
    "keywords": [
      "MARVEL/DD3", 
      "SNSF", 
      "CSCS", 
      "ab initio", 
      "coronoid", 
      "aromaticity"
    ], 
    "references": [
      {
        "type": "Journal reference", 
        "doi": "10.1021/jacs.0c05268", 
        "citation": "M. Di Giovannantonio, X. Yao, K. Eimre, J. I. Urgel, P. Ruffieux, C. A. Pignedoli, K. M\u00fcllen, R. Fasel, and A. Narita,\n\n J. Am. Chem. Soc. 142, 12046\u201312050 (2020)."
      }
    ], 
    "conceptrecid": "467", 
    "doi": "10.24435/materialscloud:9p-j0"
  }, 
  "revision": 4, 
  "created": "2020-07-24T09:21:20.751164+00:00"
}