Ab Initio Study of Deformed Carbon Nanotube Sensors for Carbon Monoxide Molecules

Abstract

Deformed single-wall carbon nanotubes (SWCNT) are investigated through ab initio simulations as sensors to detect the presence of chemical gases. Although the viability of using undeformed SWCNT devices has been demonstrated for many molecules, there are important exceptions of toxic gases, such as carbon monoxide, which are not detectable by these sensors. To overcome this problem, recent interesting propositions have been presented based on doping of impurity atoms into SWCNT. In this paper, an alternative method is proposed using radial deformation, which induces fundamental changes on the electronic properties of SWCNT, allowing functionalization of the tube surface to detect the presence of CO molecules.