Systematic ab initio study of curvature effects in carbon nanotubes

By O. Gulseren, T. Yildirim, S. Ciraci. 2002

216 citations recorded by the source corpus.

We investigate curvature effects on geometric parameters, energetics, and electronic structure of zigzag nanotubes with fully optimized geometries from first-principle calculations. The calculated curvature energies, which are inversely proportional to the square of radius, are in good agreement with the classical elasticity theory. The variation of the band gap with radius is found to differ from simple rules based on the zone folded graphene bands. Large discrepancies between tight binding and first-principles calculations of the band gap values of small nanotubes are discussed in detail.

Subfields: Materials Chemistry

View Paper: https://www.semanticscholar.org/paper/cca5caf5f2c0ca037e55bda9b354e676b2e5e4f8

Citations in the corpus

• Axially compressed buckling of pressured multiwall carbon nanotubes (2003, unknown): “6 nm (Robertson et al., 1992; Gulseren et al., 2002).”