Yafei Li et al 2008 Nanotechnology 19 015202 doi:10.1088/0957-4484/19/01/015202
Yafei Li1, Zhen Zhou1 and Jijun Zhao2
Show affiliationsThe geometric and electronic structures of dichlorocarbene (CCl2) functionalized BN nanotubes (BNNTs) were studied using density functional theory within the generalized gradient approximation. We found that the CCl2 addition favors slanted B–N bonds in zigzag tubes, and the CCl2-attached BNNTs prefer open rather than closed three-membered-ring (3MR) structures in all the zigzag (n,0) BNNTs studied, whereas closed 3MR structure occurs in the CCl2-attached BN graphene layer. The binding energies decrease with increase of the CCl2 coverage, but the electronic properties of BNNTs do not change significantly, irrespective of the CCl2 coverage.
71.15.Mb Density functional theory, local density approximation, gradient and other corrections
Issue 1 (9 January 2008)
Received 31 August 2007, in final form 23 October 2007
Published 29 November 2007
Yafei Li et al 2008 Nanotechnology 19 015202
N Viriya-empikul et al 2008 Nanotechnology 19 035601
Luis Omar Becerra and René Chanchay 2009 Metrologia 46 07009
Natsuko Ishida et al 2009 New J. Phys. 11 033007
K S Kang et al 2008 J. Phys. D: Appl. Phys. 41 012003
Yusuke Kimura and Sanjaye Ramgoolam JHEP06(2008)015
C Lecante et al 2004 Metrologia 41 06009
A Gosset and T Madec 2005 Metrologia 42 07003
Yong-Kwan Kim et al 2007 Nanotechnology 18 015304
D Basu et al 2009 J. Phys. D: Appl. Phys. 42 092001