Journal
JOURNAL OF MATERIALS CHEMISTRY
Volume 19, Issue 19, Pages 3013-3019Publisher
ROYAL SOC CHEMISTRY
DOI: 10.1039/b821568e
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Funding
- Institute of Materials Science, Darmstadt University of Technology
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We systematically investigate trends in carbon nitride structures targeting the lowest energy configuration of C3N4. Layered conformations, sp(2)-bonded, turn out to be more favorable than denser, sp(3)-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.
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