A density functional theory study of Al12N12 and Al12CN11 fullerenes with Chlorine as a toxic gas

Using the density functional theory (DFT) and time-dependent density functional theory (TD-DFT) calculations, we studied the adsorption and dissociation of Cl2 molecule over Al12N12 and Al12CN11 fullerenes at the room temperature. we found that the gap energy of Al12N12 is significantly altered upon the adsorption of Cl2 compared with Al12CN11 fullerene. We hope that our present theoretical studies can provide helpful information for further theoretical and experimental studies in the removal of this toxic gas

Keywords:

Cl2 , Al12N12 , Carbon doping , Adsorption , Optical properties , DFT