First Principles Modelling of Scroll-to-Nanotube Defect: Screw-Type Dislocation
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.
Robert P. Devaty, David J. Larkin and Stephen E. Saddow
I. Suarez-Martinez et al., "First Principles Modelling of Scroll-to-Nanotube Defect: Screw-Type Dislocation", Materials Science Forum, Vols. 527-529, pp. 1583-1586, 2006