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

Abstract

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.

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

References in corpus (3)

• A systematic ab-initio study of curvature effects in carbon nanotubes
• Tunable adsorption on carbon nanotubes
• Exo-hydrogenated Single Wall Carbon Nanotubes

Cited by in corpus (7)

• Graphane: a two-dimensional hydrocarbon
• Titanium-decorated carbon nanotubes: a potential high-capacity hydrogen storage medium
• Molecular and dissociative absorption of multiple hydrogens on transition metal decorated C60
• Hydrogenation of single-walled carbon nanotubes
• Hydrogen-induced disintegration of fullerenes and nanotubes: An ab initio study
• Band gap unification of partially Si-substituted single wall carbon nanotubes
• Hydrogen in superconductors