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Issue 19, 2009
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First principles study of C3N4carbon nitride nanotubes

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We investigate the structural and optical properties of carbon nitride (C3N4) nanotubes (CNNts) built from condensed heptazine cores (C6N7) with different chirality and connection patterns. In particular, heterocycles in a hexagonal ordering exhibit the lowest energy configuration for the CNNts studied. Overall, heptazine-based CNNts are energetically preferred over triazine motifs. Correspondingly, recent experimental data show the prevalence of heptazine units in synthesized CNNts. Nitrogen-nitrogen lone pair repulsions prevent CNNts from presenting smooth tubular surfaces. Corrugation in general stabilizes C3N4 nano-structures with respect to extended conformations in comparison with pure carbon compositions. In connection to experiment, hexagonal nanotubes show optical properties that are almost independent of the chirality and tube diameter. CNNts show potential for similar applications as carbon nanotubes, and may even improve on the performance in some specific areas, as they have stable semiconducting parameters, and have polarized C–N bonds together with surface holes, which suggest them as better hosts as storage devices.

Graphical abstract: First principles study of C3N4carbon nitride nanotubes

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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/B821569C
Citation: J. Mater. Chem., 2009,19, 3020-3026
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    First principles study of C3N4carbon nitride nanotubes

    J. Gracia and P. Kroll, J. Mater. Chem., 2009, 19, 3020
    DOI: 10.1039/B821569C

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