Theoretical study of NO3− interacting with carbon nanotube

This paper deals with quantum mechanical interaction of no ₃⁻ with (5,5) and (8,0) swcnts. To perform this we have made an ab initio calculation based on the density functional theory. In these framework the electronic density plays a central role and it was obtained of a self-consistent field form. It was observed through binding energy that NO₃⁻ molecule interacts with each nanotube in a physisorption regime. We propose these swcnts as a potential filter device due to reasonable interaction with NO₃⁻ molecule. Besides this type of filter could be reusable, therefore after the filtering, the swcnts could be separated from NO₃⁻ molecule.