First principles modelling of scroll-to-nanotube defect: Screw-type dislocation

Suarez-Martinez, I, Savini, G and Heggie, M I (2006) First principles modelling of scroll-to-nanotube defect: Screw-type dislocation. In: International Conference on Silicon Carbide and Related Materials 2005, (ICSCRM 2005);, Pittsburgh, PA; 18 September 2005 through 23 September 2005; Code 70892.

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Carbon nanotubes present interesting potential applications especially in nanoelectronics. Their electrical properties are known to be a function of their chirality. It happens that 1/3 of CNs are metallic and 2/3 are semiconductors. Narrow nanotubes are expected to be wide-band gap semiconductors. Several experimental results have shown that the thickness of a multi-wall nanotube along the axis can change, while the interlayer spacing remains fairly constant. These observations suggest the coexistence in the same tube of a scroll structure and a multi-wall nested tube. We explain this defect as a screw dislocation which by gliding transforms between these two forms. In this paper, we present a density functional theory study of the structure and energetics of screw dislocations in AA and ABC graphite, and we discuss their role in the scroll-to-nanotube transformation in multi-wall nanotubes.

Item Type: Conference or Workshop Item (Paper)
Additional Information: Materials Science Forum
Schools and Departments: School of Life Sciences > Chemistry
Depositing User: Irene Suarez Martinez
Date Deposited: 06 Feb 2012 19:44
Last Modified: 23 Mar 2012 14:53
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