C-BN single-walled nanotubes from hybrid connection of BN/C nanoribbons: Prediction by ab initio density functional calculations

Du, A., Chen, Y., Zhu, Z., Lu, G. and Smith, S. C. (2009) C-BN single-walled nanotubes from hybrid connection of BN/C nanoribbons: Prediction by ab initio density functional calculations. Journal of the American Chemical Society, 131 5: 1682-1683. doi:10.1021/ja809053x


Author Du, A.
Chen, Y.
Zhu, Z.
Lu, G.
Smith, S. C.
Title C-BN single-walled nanotubes from hybrid connection of BN/C nanoribbons: Prediction by ab initio density functional calculations
Formatted title
C-BN single-walled nanotubes from hybrid connection of BN/C nanoribbons: Prediction by ab initio density functional calculations
Journal name Journal of the American Chemical Society   Check publisher's open access policy
ISSN 0002-7863
1520-5126
Publication date 2009-02-11
Year available 2009
Sub-type Article (original research)
DOI 10.1021/ja809053x
Volume 131
Issue 5
Start page 1682
End page 1683
Total pages 2
Editor P. J. Stang
Place of publication Washington, D.C., United States of America
Publisher American Chemical Society
Collection year 2010
Language eng
Subject 0904 Chemical Engineering
C1
100799 Nanotechnology not elsewhere classified
970109 Expanding Knowledge in Engineering
Formatted abstract
We demonstrated for the first time by ab initio density functional calculation and molecular dynamics simulation that C 0.5(BN)0.5 armchair single-walled nanotubes (NT) are gapless semiconductors and can be spontaneously formed via the hybrid connection of graphene/BN Nanoribbons (GNR/BNNR) at room temperature. The direct synthesis of armchair C 0.5(BN)0.5 via the hybrid connection of GNR/BNNR is predicted to be both thermodynamically and dynamically stable. Such novel armchair C 0.5(BN)0.5 NTs possess enhanced conductance as that observed in GNRs. Additionally, the zigzag C 0.5(BN)0.5 SWNTs are narrow band gap semiconductors, which may have potential application for light emission. In light of recent experimental progress and the enhanced degree of control in the synthesis of GNRs and BNNR, our results highlight an interesting avenue for synthesizing a novel specific type of C 0.5(BN)0.5 nanotube (gapless or narrow direct gap semiconductor), with potentially important applications in BNC-based nanodevices. Copyright © 2009 American Chemical Society.
Keyword Boron-nitride nanoribbons
Q-Index Code C1
Q-Index Status Confirmed Code
Additional Notes This article is published as research communication.

 
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Created: Thu, 03 Sep 2009, 18:24:21 EST by Mr Andrew Martlew on behalf of Aust Institute for Bioengineering & Nanotechnology