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Please use this identifier to cite or link to this item: http://hdl.handle.net/10204/6077

Title: Defect complexes in carbon and boron nitride nanotubes
Authors: Mashapa, MG
Chetty, N
Sinha Ray, S
Keywords: Single-Walled Carbon Nanotubes
Boron nitride nanotubes
Defect complexes
Carbon impurity
Energetic stability
Issue Date: May-2012
Publisher: American Scientific Publishers
Citation: Mashapa, MG, Chetty, N and Sinha Ray, S. 2012. Defect complexes in carbon and boron nitride nanotubes. Journal of Nanoscience and Nanotechnology, vol. 12(9), pp. 7021-7029
Series/Report no.: Workflow;9487
Abstract: The effect of defect complexes on the stability, structural and electronic properties of single-walled carbon nanotubes and boron nitride nanotubes is investigated using the ab initio pseudopotential density functional method implemented in the Castep code. We found more substantial atomic relaxations in the zig-zag carbon nanotube than the armchair one. We find that the BCBC defect introduced in both zig-zag and armchair carbon nanotubes results in a semimetallic system. Similarly to the carbon nanotubes, the relaxation energies in the zig-zag boron nitride nanotubes are lower than in the armchair system. We find that creating a CBBN in the boron nitride nanotube, changes the system to metallic. The zig-zag configuration is energetically more stable than the armchair one in both the boron-rich and nitrogen-rich environments. The interaction between the carbon impurity and the antisite was investigated: we find that CBBN is preferable in the B-rich environment, and CNNB is preferable in the N-rich environment. We determine that in both zig-zag and armchair systems, BNNB is stable with the heats of formation of -5.77 eV and -8.69 eV, respectively.
Description: Copyright: 2012 American Scientific Publishers. This is an ABSTRACT ONLY.
URI: http://www.ingentaconnect.com/content/asp/jnn/2012/00000012/00000009/art00021
ISSN: 1533-4880
Appears in Collections:National Centre for nano-structured materials
General science, engineering & technology

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