Reaction pathway towards 7-atom-wide armchair graphene nanoribbon formation and identification of intermediate species on Au(111)

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{
  "revision": 5, 
  "id": "562", 
  "created": "2020-10-07T17:20:15.950500+00:00", 
  "metadata": {
    "doi": "10.24435/materialscloud:wy-bn", 
    "status": "published", 
    "title": "Reaction pathway towards 7-atom-wide armchair graphene nanoribbon formation and identification of intermediate species on Au(111)", 
    "mcid": "2020.120", 
    "license_addendum": null, 
    "_files": [
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        "size": 1530, 
        "checksum": "md5:228e84bddc30c4ae3f25860ca848c6d7"
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      {
        "description": "Archive of calculation nodes for calculations performed with AiiDA", 
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        "size": 32344877, 
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      {
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    ], 
    "owner": 26, 
    "_oai": {
      "id": "oai:materialscloud.org:562"
    }, 
    "keywords": [
      "graphene nanoribbons", 
      "MARVEL/DD3", 
      "SNSF", 
      "CSCS", 
      "DFG", 
      "on surface synthesis", 
      "IR spectroscopy"
    ], 
    "conceptrecid": "561", 
    "is_last": true, 
    "references": [
      {
        "type": "Journal reference", 
        "doi": "10.1021/acs.jpcc.0c04596", 
        "url": "https://pubs.acs.org/doi/10.1021/acs.jpcc.0c04596", 
        "comment": "Manuscript where the results are discussed", 
        "citation": "S. Thussing, S. Flade, K. Eimre, C. A. Pignedoli, R. Fasel, P. Jakob, J. Phys. Chem. C 124, 29, 16009 - 16018 (2020)"
      }
    ], 
    "publication_date": "Oct 14, 2020, 13:11:50", 
    "license": "Creative Commons Attribution 4.0 International", 
    "id": "562", 
    "description": "In this record we provide data supporitng our recent results discussed in the characterization of the fabrication process of graphene nanoribbons. The prototypical surface reaction of 10,10\u2032-dibromo-9,9\u2032-bianthryl (DBBA) toward the seven-atom-wide armchair graphene nanoribbon (7-AGNR) on the Au(111) surface has been investigated by means of vibrational spectroscopy, thermal desorption spectroscopy, and density functional theory. Specifically, a direct correlation between annealing temperature and the formation of various intermediate species is derived. By comparison of IR spectra with results from DFT calculations, an identification of reaction intermediates has been achieved, allowing for a precise mapping of individual reaction steps. Thereby, we identify a prior unknown partially dehalogenated and strongly tilted DBBA* monoradical species (DBBA-1Br) after mild annealing (380\u2013450 K). This inclined adsorption geometry stabilizes the second Br atom, preventing full dehalogenation. According to our calculations, dimerization of DBBA-1Br reverses this inclination and provides an efficient way to enable abstraction of the second Br atom and initiate polyanthracene chain formation by means of DBBA* addition. As a competitive process to dimerization, a small number of the DBBA* monoradicals recombine with previously released bromine atoms, leading to associative DBBA desorption. In the course of thermal processing, hydrogen release signals planarization of the twisted anthracene units of DBBA by means of cyclodehydrogenation and formation of the final 7-AGNR. Based on the results of this work, an in-depth understanding of the on-surface synthesis of 7-AGNR on Au(111), starting with a DBBA molecular precursor, has been attained.", 
    "version": 1, 
    "contributors": [
      {
        "affiliations": [
          "Fachbereich Physik und Wissenschaftliches Zentrum f\u00fcr Materialwissenschaften, Philipps-Universit\u00e4t Marburg, Renthof 5, 35032 Marburg, Germany"
        ], 
        "familyname": "Thussing", 
        "givennames": "Sebastian"
      }, 
      {
        "affiliations": [
          "Fachbereich Physik und Wissenschaftliches Zentrum f\u00fcr Materialwissenschaften, Philipps-Universit\u00e4t Marburg, Renthof 5, 35032 Marburg, Germany"
        ], 
        "familyname": "Flade", 
        "givennames": "Sebastian"
      }, 
      {
        "affiliations": [
          "Empa, Swiss Federal Laboratories for Materials Science and Technology, 8600 D\u00fcbendorf, Switzerland"
        ], 
        "familyname": "Eimre", 
        "givennames": "Kristjan"
      }, 
      {
        "email": "carlo.pignedoli@empa.ch", 
        "affiliations": [
          "Empa, Swiss Federal Laboratories for Materials Science and Technology, 8600 D\u00fcbendorf, Switzerland"
        ], 
        "familyname": "Pignedoli", 
        "givennames": "Carlo A."
      }, 
      {
        "email": "roman.fasel@empa.ch", 
        "affiliations": [
          "Empa, Swiss Federal Laboratories for Materials Science and Technology, 8600 D\u00fcbendorf, Switzerland", 
          "Department of Chemistry and Biochemistry, University of Bern, 3012 Bern, Switzerland"
        ], 
        "familyname": "Fasel", 
        "givennames": "Roman"
      }, 
      {
        "affiliations": [
          "Fachbereich Physik und Wissenschaftliches Zentrum f\u00fcr Materialwissenschaften, Philipps-Universit\u00e4t Marburg, Renthof 5, 35032 Marburg, Germany"
        ], 
        "familyname": "Jakob", 
        "givennames": "Peter"
      }
    ], 
    "edited_by": 100
  }, 
  "updated": "2020-10-14T11:11:50.147020+00:00"
}