Fatemeh Azimi - Department of Chemistry, Gorgan Branch, Islamic Azad University, Gorgan, Iran
Elham Tazikeh-Lemesk - Associate Professor, Department of Chemistry, Gorgan Branch, Islamic Azad University, Gorgan, Iran

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

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