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Title: Quasi one-dimensional band dispersion and surface metallization in long-range ordered polymeric wires

We study the electronic structure of an ordered array of poly(para-phenylene) chains produced by surface-catalyzed dehalogenative polymerization of 1,4-dibromobenzene on copper (110). The quantization of unoccupied molecular states is measured as a function of oligomer length by scanning tunnelling spectroscopy, with Fermi level crossings observed for chains longer than ten phenyl rings. Angle-resolved photoelectron spectroscopy reveals a quasi-one-dimensional valence band as well as a direct gap of 1.15 eV, as the conduction band is partially filled through adsorption on the surface. Tight-binding modelling and ab initio density functional theory calculations lead to a full description of the organic band-structure, including the k-dispersion, the gap size and electron charge transfer mechanisms, highlighting a strong substrate-molecule interaction that drives the system into a metallic behaviour. In summary, we have fully characterized the band structure of a carbon-based conducting wire. This model system may be considered as a fingerprint of -conjugation of surface organic frameworks.
 [1] ;  [1] ;  [1] ;  [1] ;  [1] ;  [1] ;  [2] ;  [3] ;  [4] ;  [5] ;  [6] ;  [6] ;  [7] ;  [7] ;  [8] ;  [9] ;  [10]
  1. Univ. de Lorraine/CNRS, Nancy (France)
  2. Institut National de la Recherche Scientifique (INRS), Varennes, QC (Canada); Institut de Recherches sur la Catalyse et l'Environnement de Lyon, Villeurbanne (France)
  3. Institut National de la Recherche Scientifique (INRS), Varennes, QC (Canada)
  4. Institut National de la Recherche Scientifique (INRS), Varennes, QC (Canada); Queensland Univ. of Technology, Queensland (Australia)
  5. Institut National de la Recherche Scientifique (INRS), Varennes, QC (Canada); Univ. of Electronic Science and Technology of China, Chengdu (China)
  6. Instituto di Struttura della Materia, Roma (Italy)
  7. L'Orme des Merisiers, Gif sur Yvette (France)
  8. Rensselaer Polytechnic Inst., Troy, NY (United States); Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
  9. Rensselaer Polytechnic Inst., Troy, NY (United States)
  10. McGill Univ., Montreal QC (Canada)
Publication Date:
OSTI Identifier:
Grant/Contract Number:
Accepted Manuscript
Journal Name:
Nature Communications
Additional Journal Information:
Journal Volume: 7; Journal Issue: 26; Journal ID: ISSN 2041-1723
Nature Publishing Group
Research Org:
Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)
Sponsoring Org:
USDOE Office of Science (SC)
Country of Publication:
United States
physical sciences; material science; condensed matter