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

Suarez-Martinez, I, Savini, G and Heggie, MI (2006) First principles modelling of scroll-to-nanotube defect: Screw-type dislocation Materials Science Forum, 527-52 (PART 2). pp. 1583-1586.

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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: Article
Divisions : Surrey research (other units)
Authors :
Suarez-Martinez, I
Savini, G
Date : 1 December 2006
Depositing User : Symplectic Elements
Date Deposited : 17 May 2017 12:31
Last Modified : 24 Jan 2020 22:24

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