Effects of Cl 2 adsorption over the optical and electronic properties of Al 12 N 12 and Al 12 CN 11 fullerenes: Density functional theory study

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. Chemisorption of Cl2 on the Al12CN11 (−4.41 eV) is much stronger in comparison with the Al12N12 fullerene (−2.92 eV). In the most stable states, we found that the gap energy of Al12N12 is significantly altered (ΔEg = 79%) upon the adsorption of Cl2 compared with Al12CN11 fullerene (ΔEg = 43%). UV–vis spectra analysis represents that the values of λmax are in the red region for the adsorption structures of Cl2 onto the pure and Al12CN11 fullerenes. We hope that our present theoretical studies can provide helpful information for further theoretical and experimental studies in the removal of this toxic gas by means of UV–vis and IR spectra.