Bonding and structure in BxNy nanotubes (x,y=1,2)

Barnard, A, Snook, I and Russo, S 2007, 'Bonding and structure in BxNy nanotubes (x,y=1,2)', Journal of Materials Chemistry, vol. 17, pp. 2892-2898.


Document type: Journal Article
Collection: Journal Articles

Title Bonding and structure in BxNy nanotubes (x,y=1,2)
Author(s) Barnard, A
Snook, I
Russo, S
Year 2007
Journal name Journal of Materials Chemistry
Volume number 17
Start page 2892
End page 2898
Total pages 6
Publisher Royal Society Chemistry
Abstract Although it has been widely established that the electronic properties of carbon nanotubes are strongly linked to their chirality, boron nitride nanotubes, which are structurally similar, are uniformly insulating irrespective of their chiral index. The production of boron nitride nanotubes with metallic or semiconducting behaviour will therefore require more specific intervention, by chemically altering the stoichiometry or distribution of the boron and nitrogen atoms with respect to one another. Some of these chemical and structural combinations will be stable, while others will not. In the present study we use first principles computer simulations to investigate the bonding and structure of BxNy nanotubes, for the case of x, y = 1,2. The results indicate that B2N nanotubes represent viable candidates for synthesis efforts, although the resultant structures are decorated with defective sites produced by the breaking of unstable N-N bonds.
Subject Surfaces and Structural Properties of Condensed Matter
DOI - identifier 10.1039/b704037g
Copyright notice © The Royal Society of Chemistry 2007
ISSN 0959-9428
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