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Defect complexes in carbon and boron nitride nanotubes

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dc.contributor.author Mashapa, MG
dc.contributor.author Chetty, N
dc.contributor.author Ray, Suprakas S
dc.date.accessioned 2012-09-03T12:54:38Z
dc.date.available 2012-09-03T12:54:38Z
dc.date.issued 2012-05
dc.identifier.citation Mashapa, MG, Chetty, N and Ray, S.S. 2012. Defect complexes in carbon and boron nitride nanotubes. Journal of Nanoscience and Nanotechnology, vol. 12(9), pp. 7021-7029 en_US
dc.identifier.issn 1533-4880
dc.identifier.uri http://www.ingentaconnect.com/content/asp/jnn/2012/00000012/00000009/art00021
dc.identifier.uri http://www.aspbs.com/jnn/
dc.identifier.uri http://hdl.handle.net/10204/6077
dc.description Copyright: 2012 American Scientific Publishers. This is an ABSTRACT ONLY. en_US
dc.description.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. en_US
dc.language.iso en en_US
dc.publisher American Scientific Publishers en_US
dc.relation.ispartofseries Workflow;9487
dc.subject Single-Walled Carbon Nanotubes en_US
dc.subject SWCNTs en_US
dc.subject Boron nitride nanotubes en_US
dc.subject Defect complexes en_US
dc.subject Carbon impurity en_US
dc.subject Energetic stability en_US
dc.title Defect complexes in carbon and boron nitride nanotubes en_US
dc.type Article en_US
dc.identifier.apacitation Mashapa, M., Chetty, N., & Ray, S. S. (2012). Defect complexes in carbon and boron nitride nanotubes. http://hdl.handle.net/10204/6077 en_ZA
dc.identifier.chicagocitation Mashapa, MG, N Chetty, and Suprakas S Ray "Defect complexes in carbon and boron nitride nanotubes." (2012) http://hdl.handle.net/10204/6077 en_ZA
dc.identifier.vancouvercitation Mashapa M, Chetty N, Ray SS. Defect complexes in carbon and boron nitride nanotubes. 2012; http://hdl.handle.net/10204/6077. en_ZA
dc.identifier.ris TY - Article AU - Mashapa, MG AU - Chetty, N AU - Ray, Suprakas S AB - 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. DA - 2012-05 DB - ResearchSpace DP - CSIR KW - Single-Walled Carbon Nanotubes KW - SWCNTs KW - Boron nitride nanotubes KW - Defect complexes KW - Carbon impurity KW - Energetic stability LK - https://researchspace.csir.co.za PY - 2012 SM - 1533-4880 T1 - Defect complexes in carbon and boron nitride nanotubes TI - Defect complexes in carbon and boron nitride nanotubes UR - http://hdl.handle.net/10204/6077 ER - en_ZA


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