A systematic ab-initio study of curvature effects in carbon nanotubes

Details A systematic ab-initio study of curvature effects in carbon nanotubes A systematic ab-initio study of curvature effects in carbon nanotubes

2002-03-11

arxiv.org/abs/cond-mat/0203229v1

Phys. Rev. B 65, 153405 (2002)

Physics

Condensed Matter

Materials Science

To be appear in Phys. Rev. B, Apr 15 (2002)

Scientific paper

10.1103/PhysRevB.65.153405

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.

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