چكيده لاتين :
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.
