Reentrant semiconducting behavior of zigzag carbon nanotubes at substitutional doping by oxygen dimers.

  title={Reentrant semiconducting behavior of zigzag carbon nanotubes at substitutional doping by oxygen dimers.},
  author={S. Jhi and S. Louie and Marvin L. Cohen},
  journal={Physical review letters},
  volume={95 22},
The electronic structures of carbon nanotubes doped with oxygen dimers are studied using the ab initio pseudopotential density functional method. The fundamental energy gap of zigzag semiconducting nanotubes exhibits a strong dependence on both the concentration and configuration of oxygen-dimer defects that substitute for carbon atoms in the tubes and on the tube chiral index. For a certain type of zigzag nanotube when doped with oxygen dimers, the energy gap is closed and the tube becomes… Expand
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