First Principles Modelling of Scroll-to-Nanotube Defect: Screw-Type Dislocation


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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.



Materials Science Forum (Volumes 527-529)

Edited by:

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

Online since:

October 2006




[1] S. Iijima: Nature Vol. 354 (1991), p.56.

[2] X.H. Sun, C.P. Li, W.K. Wong, N.B. Wong, C.S. Lee, S.T. Lee and B.K. Teo: J. Am. Chem. Soc. Vol. 124 (2002), p.14464.

[3] M. Menon, E. Richter, A. Mavrandonakis, and G. Froudakis and A.N. Andriotis: Phys. Rev. B. Vol. 69 (2004), p.115322.

[4] V. Barone and G.E. Scuseria: J. Chem. Phys. Vol. 121 Num. 21 (2004), p.10376.

[5] J.G. Lavin, S. Subramoney, R.S. Ruoff, S. Berber and D. Tomanek: Carbon Vol. 40 (2002), p.1123.

[6] P.R. Briddon and R. Jones: Phys. Status Solidi B 217 (2000), p.131.

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