DFT Calculation on Investigation Adsorption of CO Molecule on Single-Wall Carbon Nanotube Surface (B3LYP/6-31G)

Single-wall nanotubes are an important variety of carbon nanotube because they exhibit electric properties that are not shared by the multi-wall carbon nanotube (MWNT) variants[1,2]. Very high chemical stability and mechanical strength made the carbon nanotube a very important material in nanotechnology. The most active research area using carbon nanotubes includes applications to nanodivices, field emitters, gas sensors, hydrogen storage in fuel cells, and DNA recognition technology[3,4]. In this research, CO gas molecules were approached single-wall carbon nanotube (SWNT) and (6,0) CNT surface from carbon side and oxygen side in three states (top, bridge , centre) and two shapes (vertical, horizontal), then adsorption energies were calculated by B3LYP/6- 31G. in order to obtain the most stable adsorption state,it was determined that the most stable state for 6-31G basis set was TOP-V at a distance of 4Å from oxygen side.