Abstract
Chemical adsorption and desorption of hydrogen atoms on single-walledcarbon nanotubes (SWNTs) are investigated by using molecular dynamicssimulations. It is found that the adsorption and desorption energy ofhydrogen atoms depend on the hydrogen coverage and the diameter of theSWNTs. Hydrogen-adsorption geometry at the coverage of 1.0 is moreenergetically stable. The adsorption energy decreases with the increasingdiameter of the armchair tubes. The adsorption and desorption energy ofhydrogen atoms can be modified reversibly by externally radialdeformation. The averaged C-H bond energy on the high curvature sitesof the deformed tube increases with increasing radial deformation,while that on the low curvature sites decreases.
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