In this work, effect of chirality on gas adsorption property of semiconducting single-wall carbon nanotubes (SWCNTs) is reported for the first time. First principles simulation of the interaction of three different chirality SWCNTs with different gas molecules is performed maintaining equilibrium tube–molecule distance. Results are obtained employing density functional theory, using the Atomistic toolkit simulation package (ATK-DFT). Nanotube density of states is observed to vary significantly due to interaction with different types of gases as well as for same gas if chirality of SWCNTs varies. The most significant finding is, the change in DOS near Fermi level is highest in mod 2 type semiconducting SWCNT for different gas molecules irrespective of donor or acceptor. Thus, proper selection of chirality of SWCNT is important to make nanotube based gas sensor and mod 2 types semiconducting SWCNTs should get preference over mod 1 type as a sensing element so as to get better sensitivity.
Flue gas adsorption by single-wall carbon nanotubes: A Monte Carlo study