The Carbon Nanotubes as an Environmental Filter for carbon dioxide: The Semi-empirical approach

The nature of the quantum interaction properties between the carbon dioxide with the single walled carbon nanotubes surface is investigated by PM3 calculations. We have studied the effect of the CNTs diameter, the carbon dioxideʹs positions and its rotation characteristics inside the CNTs cavity. Our results suggest that the anti-binding energy is lower as the CNT diameter increases, and naturally the carbon dioxide canʹt enter inside the CNTs cavity without external operator. The axis of CO2 molecules and the CNT parallel as CO2 enter into the CNT.