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Identification of new pillared-layered carbon nitride materials at high pressure

DOI: 10.1038/srep02122 DOI Help

Authors: Ashkan Salamat (Harvard University; University College London) , Malek Deifallah (University College London) , Raul Quesada Cabrera (University College London) , Furio Corà (University College London) , Paul F. Mcmillan (University College London)
Co-authored by industrial partner: No

Type: Journal Paper
Journal: Scientific Reports , VOL 3

State: Published (Approved)
Published: July 2013

Open Access Open Access

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 sp2–sp3 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.

Journal Keywords: Electronic Properties And Materialssolid-State Chemistrymechanical Propertieselectronic Materials

Subject Areas: Materials, Chemistry

Instruments: I15-Extreme Conditions

Other Facilities: ESRF ID27