On-surface synthesis of singly and doubly porphyrin-capped graphene nanoribbon segments

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{
  "metadata": {
    "is_last": true, 
    "version": 1, 
    "title": "On-surface synthesis of singly and doubly porphyrin-capped graphene nanoribbon segments", 
    "keywords": [
      "MARVEL/DD3", 
      "DFT", 
      "on-surface synthesis", 
      "SNF", 
      "CSCS", 
      "porphyrin", 
      "graphene nanoribbons"
    ], 
    "description": "In this record we provide data to support our recent findings on the synthesis of porphyrin-capped graphene nanoribbons. On-surface synthesis has emerged as a powerful tool for the construction of large, planar, \u03c0-conjugated structures that are not accessible through standard solution chemistry. Among such solid-supported architectures, graphene nanoribbons (GNRs) hold a prime position for their implementation in nanoelectronics due to their manifold outstanding properties. Moreover, using appropriately designed molecular precursors, this approach allows the synthesis of functionalized GNRs, leading to nanostructured hybrids with superior physicochemical properties. Among the potential \u201cpartners\u201d for GNRs, porphyrins (Pors) outstand due to their rich chemistry, robustness, and electronic richness, among others. However, the use of such \u03c0-conjugated macrocycles for the construction of GNR hybrids is challenging and examples are scarce. In a recent publication we report singly and doubly Por-capped GNR segments presenting a commensurate and triply-fused GNR\u2013Por heterojunction. The study of the electronic properties of such hybrid structures by high-resolution scanning tunneling microscopy, scanning tunneling spectroscopy, and DFT calculations reveals a weak hybridization of the electronic states of the GNR segment and the Por moieties despite their high degree of conjugation.", 
    "license": "Creative Commons Attribution 4.0 International", 
    "references": [
      {
        "comment": "Manuscript where the results are discussed", 
        "type": "Journal reference", 
        "citation": "L. M. Mateo, Q. Sun, K. Eimre, C. A. Pignedoli, T. Torres, R. Fasel, G. Bottari, Chem. Sci. 12, 247-252 (2021).", 
        "doi": "10.1039/D0SC04316H"
      }
    ], 
    "doi": "10.24435/materialscloud:6v-c9", 
    "conceptrecid": "702", 
    "publication_date": "Jan 19, 2021, 14:15:59", 
    "edited_by": 100, 
    "_oai": {
      "id": "oai:materialscloud.org:703"
    }, 
    "contributors": [
      {
        "affiliations": [
          "Departamento de Qu\u00edmica Org\u00e1nica, Universidad Aut\u00f3noma de Madrid, 28049 Madrid, Spain", 
          "IMDEA-Nanociencia, Campus de Cantoblanco, 28049 Madrid, Spain"
        ], 
        "familyname": "Mateo", 
        "givennames": "Luis M."
      }, 
      {
        "affiliations": [
          "Nanotech@surfaces Laboratory, Empa \u2013 Swiss Federal Laboratories for Materials Science and Technology, 8600 D\u00fcbendorf, Switzerland", 
          "Materials Genome Institute, Shanghai University, 200444 Shanghai, China"
        ], 
        "familyname": "Sun", 
        "givennames": "Qiang"
      }, 
      {
        "affiliations": [
          "Nanotech@surfaces Laboratory, Empa \u2013 Swiss Federal Laboratories for Materials Science and Technology, 8600 D\u00fcbendorf, Switzerland"
        ], 
        "familyname": "Eimre", 
        "givennames": "Kristjan"
      }, 
      {
        "affiliations": [
          "Nanotech@surfaces Laboratory, Empa \u2013 Swiss Federal Laboratories for Materials Science and Technology, 8600 D\u00fcbendorf, Switzerland"
        ], 
        "email": "carlo.pignedoli@empa.ch", 
        "familyname": "Pignedoli", 
        "givennames": "Carlo A."
      }, 
      {
        "affiliations": [
          "Departamento de Qu\u00edmica Org\u00e1nica, Universidad Aut\u00f3noma de Madrid, 28049 Madrid, Spain", 
          "IMDEA-Nanociencia, Campus de Cantoblanco, 28049 Madrid, Spain", 
          "Institute for Advanced Research in Chemical Sciences (IAdChem), Universidad Aut\u00f3noma de Madrid, 28049 Madrid, Spain"
        ], 
        "familyname": "Torres", 
        "givennames": "Tomas"
      }, 
      {
        "affiliations": [
          "Nanotech@surfaces Laboratory, Empa \u2013 Swiss Federal Laboratories for Materials Science and Technology, 8600 D\u00fcbendorf, Switzerland", 
          "Department of Chemistry and Biochemistry, University of Bern, 3012 Bern, Switzerland"
        ], 
        "email": "roman.fasel@empa.ch", 
        "familyname": "Fasel", 
        "givennames": "Roman"
      }, 
      {
        "affiliations": [
          "Departamento de Qu\u00edmica Org\u00e1nica, Universidad Aut\u00f3noma de Madrid, 28049 Madrid, Spain", 
          "IMDEA-Nanociencia, Campus de Cantoblanco, 28049 Madrid, Spain", 
          "Institute for Advanced Research in Chemical Sciences (IAdChem), Universidad Aut\u00f3noma de Madrid, 28049 Madrid, Spain"
        ], 
        "familyname": "Bottari", 
        "givennames": "Giovanni"
      }
    ], 
    "owner": 26, 
    "license_addendum": null, 
    "mcid": "2021.9", 
    "_files": [
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        "description": "ReadMe file in yaml format describing the list of files contained in the record", 
        "key": "ReadMe.yaml"
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        "description": "AiiDA archive file containing all nodes of the calculations", 
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    ], 
    "id": "703", 
    "status": "published"
  }, 
  "revision": 3, 
  "updated": "2021-01-19T13:15:59.392724+00:00", 
  "created": "2021-01-08T14:21:35.679172+00:00", 
  "id": "703"
}