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Issue 19, 2009
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Corrugated layered heptazine-based carbon nitride: the lowest energy modifications of C3N4 ground state

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Abstract

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 C3N4 than for pure carbon.

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

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Publication details

The article was received on 01 Dec 2008, accepted on 12 Feb 2009 and first published on 17 Mar 2009


Article type: Paper
DOI: 10.1039/B821568E
J. Mater. Chem., 2009,19, 3013-3019

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

    J. Gracia and P. Kroll, J. Mater. Chem., 2009, 19, 3013
    DOI: 10.1039/B821568E

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