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dc.contributor.author Mashapa, MG
dc.contributor.author Chetty, N
dc.contributor.author Ray, Suprakas S
dc.date.accessioned 2013-01-28T08:05:37Z
dc.date.available 2013-01-28T08:05:37Z
dc.date.issued 2012-10
dc.identifier.citation Mashapa, M., Chetty, N. and Ray, S.S. 2012. Vacancy complexes in carbon and boron nitride nanotubes. Journal of Nanoscience and Nanotechnology, vol. 12(10), pp. 7796-7806 en_US
dc.identifier.issn 1533-4880
dc.identifier.uri http://www.ingentaconnect.com/content/asp/jnn/2012/00000012/00000010/art00022
dc.identifier.uri http://hdl.handle.net/10204/6449
dc.description Copyright: 2012 American Scientific Publishers. This is an ABSTRACT ONLY. en_US
dc.description.abstract The effect of divacancies on the stability, structural and electronic properties of carbon and boron nitride nanotubes is studied using the ab initio density functional method. VBBN is more stable in the boron-rich and less stable in the nitrogen-rich growth conditions, and VNNB is more stable in the nitrogen-rich than in the boron-rich conditions. We find that stoichiometric defects VBVN, VBCN and VNCB are stable in both the boron and nitrogen rich environments. The relaxation energy in the VCVC is lower in the armchair than in the zig-zag and the opposite trend is seen for VCBC and VCNC. The divacancy is found to be particularly effective in changing the band gap of the semiconducting nanotubes due to the appearance of additional energy levels within the band gap region. For the zig-zag systems, we observe a drastic reduction of the band gap in VBBN, VNNB and VNCB and a complete removal of the band gap in VBVN and VBCN, negating the semiconducting behaviour of the nanotube. en_US
dc.language.iso en en_US
dc.publisher American Scientific Publishers en_US
dc.relation.ispartofseries Workflow;10134
dc.subject Boron nitride nanotubes en_US
dc.subject Carbon nitride nanotubes en_US
dc.subject Electronic properties en_US
dc.subject Heats of formations en_US
dc.subject Divacancies en_US
dc.title Vacancy complexes in carbon and boron nitride nanotubes en_US
dc.type Article en_US


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