Chemisorption of atomic hydrogen in graphite and carbon nanotubes

An orthogonal tight-binding model of the carbon–hydrogen interaction was modified to deal with the different hybridization states of atomic hydrogen on carbon surfaces, without explicitly including charge self-consistency. The resulting model has great flexibility and computational efficiency, generally with a good quantitative accuracy. The non-self-consistent C–H model was tested by calculating structural properties of small hydrocarbons and simple polymers, and against ab initio results of H binding to both perfect and defective graphite. The model was employed to study the chemisorption properties and dynamics of atomic hydrogen on perfect and defective surfaces of graphite and carbon nanotubes.