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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...
A combination of tight-binding molecular dynamics and grand-canonical-ensemble Monte Carlo is used to model adsorption of molecular hydrogen in chemically modified matrices of single-wall carbon nanotubes. We study the effects of chemical modification of the nanotube surface by including different coverages of chemisorbed atomic hydrogen and surface oxidation by removing islands of missing carbon...
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