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

Abstract

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.