Issue 19, 2009

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

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

Supplementary files

Additions and corrections

Article information

Article type
Paper
Submitted
01 Dec 2008
Accepted
12 Feb 2009
First published
17 Mar 2009

J. Mater. Chem., 2009,19, 3013-3019

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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