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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...
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