Mashapa, MGChetty, NRay, Suprakas S2012-09-032012-09-032012-05Mashapa, 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. 7021-70291533-4880http://www.ingentaconnect.com/content/asp/jnn/2012/00000012/00000009/art00021http://www.aspbs.com/jnn/http://hdl.handle.net/10204/6077Copyright: 2012 American Scientific Publishers. This is an ABSTRACT ONLY.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.enSingle-Walled Carbon NanotubesSWCNTsBoron nitride nanotubesDefect complexesCarbon impurityEnergetic stabilityArticleMashapa, M., Chetty, N., & Ray, S. S. (2012). Defect complexes in carbon and boron nitride nanotubes. http://hdl.handle.net/10204/6077Mashapa, MG, N Chetty, and Suprakas S Ray "Defect complexes in carbon and boron nitride nanotubes." (2012) http://hdl.handle.net/10204/6077Mashapa M, Chetty N, Ray SS. Defect complexes in carbon and boron nitride nanotubes. 2012; http://hdl.handle.net/10204/6077.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 -