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Chemical Physics Letters
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The effect of structural distortions on the electronic structure of carbon nanotubes

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Abstract

We calculated the effects of structural distortions on the electronic structure of carbon nanotubes. The main effect of nanotube bending is an increased mixing of σ and π states. This mixing leads to an enhanced density-of-states in the valence band near the Fermi energy. While in a straight tube the states accessible for electrical conduction are essentially pure C(2pπ) states, they acquire significant C(2spσ) character upon bending. Bending also leads to a charge polarization of the C-C bonds in the deformed region reminiscent of interface dipole formation. Scattering of conduction electrons at the distorted regions may lead to electron localization.

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Chemical Physics Letters

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