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Energetics of hexagonal boron nitride nanostructures: edge dependence and truncation effects

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Abstract

The energetics and morphology of pristine hexagonal boron nitride (h-BN) nanosheets are investigated based on a self-consistent-charge density functional tight binding (SCC-DFTB) method. An energy decomposition ansatz based on dangling bond counting is proposed for analysing the energetics of triangular h-BN nanosheets. An unambiguous order of the edge energy of several kinds of edges is obtained: N-terminated zigzag edges have the least energy, armchair edges with alternating B and N atoms have more energy and B-terminated zigzag edges have the most energy. Besides, rhombic h-BN nanosheets with truncated edges are proved to be energetically preferable, consistent with the experimental observation of truncated triangular domains. However, only when the truncation is moderate does it play a favourable role in the energetic stability of h-BN nanosheets. Furthermore, the ratio of the number of B–N bonds on the edges to the number of those in the interior can be a predictor of the energetic stability of a nanosheet. Our calculations provide a rough but clear demonstration of the relationship between the energetic stability and the morphology of monolayer h-BN nanosheets.

Graphical abstract: Energetics of hexagonal boron nitride nanostructures: edge dependence and truncation effects

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Publication details

The article was received on 08 Feb 2017, accepted on 17 Apr 2017 and first published on 20 Apr 2017


Article type: Paper
DOI: 10.1039/C7NR00933J
Citation: Nanoscale, 2017, Advance Article
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    Energetics of hexagonal boron nitride nanostructures: edge dependence and truncation effects

    X. Fu and R. Zhang, Nanoscale, 2017, Advance Article , DOI: 10.1039/C7NR00933J

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