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Publication Detail
Identification of new pillared-layered carbon nitride materials at high pressure.
  • Publication Type:
    Journal article
  • Publication Sub Type:
    Journal Article
  • Authors:
    Salamat A, Deifallah M, Cabrera RQ, Corà F, McMillan PF
  • Publication date:
    2013
  • Pagination:
    2122, ?
  • Journal:
    Sci Rep
  • Volume:
    3
  • Country:
    England
  • PII:
    srep02122
  • Language:
    eng
  • Addresses:
    1] Lyman Laboratory of Physics, Harvard University, Cambridge, MA 02138, USA [2] Department of Chemistry, University College London, London WC1H 0AJ, UK.
  • Notes:
    PMCID: PMC3698513
Abstract
The compression of the layered carbon nitride C6N9H3·HCl was studied experimentally and with density functional theory (DFT) methods. This material has a polytriazine imide structure with Cl(-) ions contained within C12N12 voids in the layers. The data indicate the onset of layer buckling accompanied by movement of the Cl(-) ions out of the planes beginning above 10-20 GPa followed by an abrupt change in the diffraction pattern and c axis spacing associated with formation of a new interlayer bonded phase. The transition pressure is calculated to be 47 GPa for the ideal structures. The new material has mixed sp(2)-sp(3) hybridization among the C and N atoms and it provides the first example of a pillared-layered carbon nitride material that combines the functional properties of the graphitic-like form with improved mechanical strength. Similar behavior is predicted to occur for Cl-free structures at lower pressures.
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