Corrugated layered heptazine-based carbon nitride : the lowest energy modifications of C3N4 ground state

J.M. Gracia Budria, P. Kroll

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    87 Citaten (Scopus)

    Samenvatting

    We systematically investigate trends in carbon nitride structures targeting the lowest energy configuration of C3N4. Layered conformations, sp2-bonded, turn out to be more favorable than denser, sp3-bonded, networks. Among layered structures, those comprising the heptazine motif are consistently lower in energy when compared to triazine-based models. Additional decrease of energy is achieved by corrugation of the layers, driven by avoiding repulsive interactions between nitrogen lone-pairs. Consequences of such curvature are for one the necessity to approximate the lowest energy configuration of C3N4 with very large unit cells, as indicated through ab-initio molecular dynamic simulations. Secondly, curvature favors the genesis of confined structures of carbon nitride: the energy difference between "one-dimensional" nanostructures and the layered state is at least smaller for C3N 4 than for pure carbon. © 2009 The Royal Society of Chemistry.
    Originele taal-2Engels
    Pagina's (van-tot)3013-3019
    TijdschriftJournal of Materials Chemistry
    Volume19
    Nummer van het tijdschrift19
    DOI's
    StatusGepubliceerd - 2009

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