“School of Nano-Sciences”
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| Paper IPM / Nano-Sciences / 8136 |
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| Abstract: | |||||
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We have used ab initio molecular dynamics method to study the adsorption of various gases on graphene sheets and single-walled carbon nanotubes. The equilibrium position, adsorption energy, charge transfer, density of states and
electronic band structure of the metallic and semiconducting single-walled carbon naonotubes in the presence of H2, O2, NH3, and NO2 were calculated. It was found that some of the considered gases (O2 and NO2) affect the electronic properties of nanotubes extensively. The metallic (3, 3) and (5, 0) tubes remain to be metallic
after the gas adsorption. The small gap semiconducting (7, 0) nanotube can exhibit metallic behavior after O2 and NO2 adsorption.
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