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Published online by Cambridge University Press: 01 February 2011
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.