Effects of hydrogen adsorption on single wall carbon nanotubes: Metallic hydrogen decoration

Details Effects of hydrogen adsorption on single wall carbon nanotubes: Metallic hydrogen decoration Effects of hydrogen adsorption on single wall carbon nanotubes: Metallic hydrogen decoration

2002-08-27

arxiv.org/abs/cond-mat/0208510v1

Phys. Rev. B 66, 121401 (2002)

Physics

Condensed Matter

Materials Science

To appear in Sept 15, 2002 issue of Phys. Rev. B Rapid Comm

Scientific paper

10.1103/PhysRevB.66.121401

We show that the electronic and atomic structure of carbon nanotubes undergo dramatic changes with hydrogen chemisorption from first principle calculations. Upon uniform exohydrogenation at half coverage, the cross sections of zigzag nanotubes become literally square or rectangular, and they are metallic with very high density of states at the Fermi level, while other isomers can be insulating. For both zigzag and armchair nanotubes, hydrogenation of each carbon atom from inside and outside alternatively yield the most stable isomer with a very weak curvature dependence and a large band gap.

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