Interaction of pure and metal atom substituted carbon nanocages with CNCl: a DFT study

Here, we studied the sensing ability of pure C24, C32, C60, B-, and AlC59 nano-cages toward the CNCl molecule using DFT calculations. Noticeably, the adsorption energies of CNCl–AlC59 and ClCN–BC59 with–1.174 and–0.382 eV which were more than other adsorption configurations (C24, C32, C60) standing for higher detection of these systems. On the other hand, concerning dipole change detection, the CNCl–AlC59 and ClCN–BC59 were recognized as the most promising sensor systems introduced at the present study with the dipole moment values of 13.87 and 10.17 Debye. The recovery time for all adsorption configurations were negligible.