Electronic properties of carbon nanotubes containing defects

Lambin, Ph.;Lucas, A. A.;Charlier, Jean-Christophe
(1997) Journal of Physics and Chemistry of Solids — Vol. 58, n° 11, p. 1833-1837 (1997)

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Abstract
The electronic structure of carbon nanotubes containing defects is investigated within a tight-binding framework. The electronic properties of the following defects are examined: (a) a hemispheric cap ending a (10, 10) tubule, (b) a pair of pentagon and heptagon aligned along the same side of the tube, which widens the diameter, (c) a pair of diametrically-opposed heptagon and pentagon, which bends the structure, and (d) sp3-like lines responsible for polygonization. In cases (a)–(c), a structural optimization was performed, either by minimization of a valence-force field adapted to the carbon network or by tight-binding molecular dynamics.
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Lambin, Ph., Lucas, A. A., & Charlier, J.-C. (1997). Electronic properties of carbon nanotubes containing defects. Journal of Physics and Chemistry of Solids, 58(11), 1833-1837. https://doi.org/10.1016/S0022-3697(97)00095-4 (Original work published 1997)