Steering on-surface reactions through molecular steric hindrance and molecule-substrate van der Waals interactions

JSON Export

{
  "revision": 3, 
  "id": "1635", 
  "created": "2023-01-27T07:57:47.701151+00:00", 
  "metadata": {
    "doi": "10.24435/materialscloud:d7-kq", 
    "status": "published", 
    "title": "Steering on-surface reactions through molecular steric hindrance and molecule-substrate van der Waals interactions", 
    "mcid": "2023.17", 
    "license_addendum": null, 
    "_files": [
      {
        "description": "ReadMe file", 
        "key": "ReadMe.txt", 
        "size": 95, 
        "checksum": "md5:c2d80b9a2ee83ad6c06d9ad75fb78faf"
      }, 
      {
        "description": "AiiDA archive file containing the nodes of all DFT calculations", 
        "key": "calc-aiida-0.12.aiida", 
        "size": 3101441, 
        "checksum": "md5:69505c44c74d46b749442cd2e10bb63f"
      }
    ], 
    "owner": 26, 
    "_oai": {
      "id": "oai:materialscloud.org:1635"
    }, 
    "keywords": [
      "MARVEL", 
      "DFT", 
      "SNSF", 
      "graphene nanoribbons", 
      "AiiDAlab", 
      "on surface synthesis", 
      "scanning probe microscopy"
    ], 
    "conceptrecid": "1634", 
    "is_last": true, 
    "references": [
      {
        "type": "Journal reference", 
        "doi": "10.1007/s44214-022-00023-9", 
        "comment": "Manuscript where the results are discussed", 
        "citation": "S. Wang, T. Nishiuchi, C. A. Pignedoli, X. Yao, M. Di Giovannantonio, Y. Zhao , A. Narita, X. Feng, K. M\u00fcllen, P. Ruffieux, R. Fasel, Quantum Front. 1, 23 (2022)"
      }
    ], 
    "publication_date": "Jan 30, 2023, 10:36:20", 
    "license": "Creative Commons Attribution 4.0 International", 
    "id": "1635", 
    "description": "On-surface synthesis is a rapidly developing field involving chemical reactions on well-defined solid surfaces to access the synthesis of low-dimensional organic nanostructures which cannot be achieved via traditional solution chemistry. On-surface reactions critically depend on a high degree of chemoselectivity in order to achieve an optimum balance between the target structure and possible side products. In this record we provide data for the calculations that support a work that we recently published. In the published manuscript, we demonstrate the synthesis of graphene nanoribbons with a large unit cell based on steric hindrance-induced complete chemoselectivity as revealed by scanning probe microscopy measurements and density functional theory calculations. Our results disclose that combined molecule-substrate van der Waals interactions and intermolecular steric hindrance promote a selective aryl-aryl coupling, giving rise to high-quality uniform graphene nanostructures. The established coupling strategy has been used to synthesize two types of graphene nanoribbons with different edge topologies inducing a pronounced variation of the electronic energy gaps. The demonstrated chemoselectivity is representative of n-anthryl precursor molecules and may be further exploited to synthesize graphene nanoribbons with novel electronic, topological and magnetic properties with implications for electronic and spintronic applications.", 
    "version": 1, 
    "contributors": [
      {
        "affiliations": [
          "Empa - Swiss Federal Laboratories for Materials Science and Technology, \u00dcberlandstrasse 129, 8600 D\u00fcbendorf, Switzerland"
        ], 
        "familyname": "Wang", 
        "givennames": "Shiyong"
      }, 
      {
        "affiliations": [
          "Max Planck Institute for Polymer Research, Ackermannweg 10, 55128, Mainz, Germany", 
          "Department of Chemistry, Graduate School of Science, Osaka University, Suita, 560-0043, Japan"
        ], 
        "familyname": "Nishiuchi", 
        "givennames": "Tomohiko"
      }, 
      {
        "email": "carlo.pignedoli@empa.ch", 
        "affiliations": [
          "Empa - Swiss Federal Laboratories for Materials Science and Technology, \u00dcberlandstrasse 129, 8600 D\u00fcbendorf, Switzerland"
        ], 
        "familyname": "Pignedoli", 
        "givennames": "Carlo A."
      }, 
      {
        "affiliations": [
          "Max Planck Institute for Polymer Research, Ackermannweg 10, 55128, Mainz, Germany"
        ], 
        "familyname": "Yao", 
        "givennames": "Xuelin"
      }, 
      {
        "affiliations": [
          "Empa - Swiss Federal Laboratories for Materials Science and Technology, \u00dcberlandstrasse 129, 8600 D\u00fcbendorf, Switzerland"
        ], 
        "familyname": "Di Giovannantonio", 
        "givennames": "Marco"
      }, 
      {
        "affiliations": [
          "Key Laboratory of Artificial Structures and Quantum Control (Ministry of Education), Shenyang National Laboratory for Materials Science, School of Physics and Astronomy, Shanghai Jiao Tong University, Shanghai, 200240, China"
        ], 
        "familyname": "Zhao", 
        "givennames": "Yan"
      }, 
      {
        "affiliations": [
          "Max Planck Institute for Polymer Research, Ackermannweg 10, 55128, Mainz, Germany"
        ], 
        "familyname": "Narita", 
        "givennames": "Akimitsu"
      }, 
      {
        "affiliations": [
          "Department of Chemistry and Food Chemistry, Technische Universit\u00e4t Dresden, Mommsenstrasse 4, 01062, Dresden, Germany"
        ], 
        "familyname": "Feng", 
        "givennames": "Xinliang"
      }, 
      {
        "affiliations": [
          "Max Planck Institute for Polymer Research, Ackermannweg 10, 55128, Mainz, Germany"
        ], 
        "familyname": "M\u00fcllen", 
        "givennames": "Klaus"
      }, 
      {
        "affiliations": [
          "Empa - Swiss Federal Laboratories for Materials Science and Technology, \u00dcberlandstrasse 129, 8600 D\u00fcbendorf, Switzerland"
        ], 
        "familyname": "Ruffieux", 
        "givennames": "Pascal"
      }, 
      {
        "affiliations": [
          "Empa - Swiss Federal Laboratories for Materials Science and Technology, \u00dcberlandstrasse 129, 8600 D\u00fcbendorf, Switzerland", 
          "Department of Chemistry and Biochemistry, University of Bern, Freiestrasse 3, CH-3012, Bern, Switzerland"
        ], 
        "familyname": "Fasel", 
        "givennames": "Roman"
      }
    ], 
    "edited_by": 576
  }, 
  "updated": "2023-01-30T09:36:20.130584+00:00"
}