Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
7933020 | Physica E: Low-dimensional Systems and Nanostructures | 2018 | 11 Pages |
Abstract
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 (â4.41â¯eV) is much stronger in comparison with the Al12N12 fullerene (â2.92â¯eV). In the most stable states, we found that the gap energy of Al12N12 is significantly altered (ÎEgâ¯=â¯79%) upon the adsorption of Cl2 compared with Al12CN11 fullerene (ÎEgâ¯=â¯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.
Related Topics
Physical Sciences and Engineering
Materials Science
Electronic, Optical and Magnetic Materials
Authors
Fatemeh Azimi, Elham Tazikeh-Lemeski,