The effect of atomic hydrogen adsorption on single-walled carbon nanotubes properties

We investigated the adsorption of hydrogen atoms on metallic single-walled carbon nanotubes using ab initio molecular dynamics method. It was found that the geometric structures and the electronic properties of hydrogenated SWNTs can be strongly changed by varying hydrogen coverage. The circular cross sections of the CNTs were changed with different hydrogen coverage. When hydrogen is chemisorbed on the surface of the carbon nanotube, the energy gap will be appeared. This is due to the degree of the sp³ hybridization, and the hydrogen coverage can control the band gap of the carbon nanotube.