Ab initio study of 2,3,7,8-tetrachlorinated dibenzo-p-dioxin adsorption on single wall carbon nanotubes

The interaction of 2,3,7,8-tetrachlorinated dibenzo-p-dioxin (dioxin) with carbon nanotubes is analyzed by ab initio methods. The structural and electronic properties of the dioxin interacting with the pristine, defective and B-, N-, and Si-doped SWNTs are considered by studying different geometries. We have found that the dioxin interacts with a pure carbon nanotube although it depends on the geometry of the molecule approximation, increasing if the tube is defective.