Issue 29, 2009
From the journal:

Physical Chemistry Chemical Physics

Boron nitride nanotubes functionalized by a series of carbenes

Fenglei Cao,a   Wei Ren,*b   Xianyan Xu,a   Yue-meng Jia  and  Cunyuan Zhao*a  

* Corresponding authors

a MOE Laboratory of Bioinorganic and Synthetic Chemistry, School of Chemistry and Chemical Engineering Sun Yat-sen University, Guangzhou 510275, P. R. China

b Physics Department, Hong Kong University of Science and Technology, Clear Water Bay, Hong Kong
E-mail: ceszhcy@mail.sysu.edu.cn; wren@ust.hk
Fax: +86-20-8411-0523
Tel: +86-20-8411-0523

Abstract

We systematically studied the structural, energetic and electronic properties of zigzag boron nitride nanotubes (BNNTs) functionalized by a class of substituted carbenes (CR2) where R = H, F, Cl, CH3, CN and NO2 on different absorption sites using density functional theory. For R = H, F and Cl, the open structure is preferred with a BNNT sidewall bond cleavage, while for R = CH3 and CN, a competition between the open and closed cyclopropane-like three-membered ring (3MR) structure occurs. Interestingly, for R = NO2 we find a novel double five-membered ring (5MR) structure with high reaction stability. This new structure cannot be found in BNNTs’ alternative carbon nanotubes (CNTs). In addition, the electronic properties of BNNTs functionalized with carbenes are hardly changed for R = H, F, Cl, CH3 and CN, but are significantly affected when R = NO2 due to the heterocyclic double 5MR structure.

Graphical abstract: Boron nitride nanotubes functionalized by a series of carbenes

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Article information

DOI
https://doi.org/10.1039/B901512D
Article type
Paper
Submitted
23 Jan 2009
Accepted
16 Apr 2009
First published
15 May 2009

Phys. Chem. Chem. Phys., 2009,11, 6256-6262

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Boron nitride nanotubes functionalized by a series of carbenes

F. Cao, W. Ren, X. Xu, Y. Ji and C. Zhao, Phys. Chem. Chem. Phys., 2009, 11, 6256 DOI: 10.1039/B901512D

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