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Non-planar Corrugated Layered Heptazine-based Carbon Nitride: The Lowest Energy Modifications of C3N4

Published online by Cambridge University Press:  01 February 2011

Peter Kroll  and
Jose Gracia
Peter Kroll
Affiliation:
[email protected], University of Texas at Arlington, Chemistry and Biochemsitry, 700 Planetarium Pl, Arlingtom, TX, 76019, United States
Jose Gracia
Affiliation:
[email protected], RWTH Aachen, Inorganic Chemistry, Aachen, 52056, Germany
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Abstract

We investigate structure and energy of carbon nitride, C3N4, with a special focus on two-dimensional graphitic-type structures. Our density functional calculations indicate that structures comprising heptazine (C6N7) heterocycles are energetically more favorable than structures comprising triazine (C3N3) heterocycles. Lowest energy modifications exhibit corrugated sheets with a substantial gain in energy in comparison to planar structures. Our analysis indicates that nitrogen-nitrogen non-bonded interaction is the key to understand the corrugation.

Keywords

nitridesimulationstructural
Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 1040: Symposium Q – Nitrides and Related Bulk Materials , 2007 , 1040-Q09-24
Copyright
Copyright © Materials Research Society 2008

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