Al12CN11 nano-cage sensitive to NH3 detection: A first-principles study

We investigated the adsorption ability of NH3 molecule on the outer surfaces of Al12N12, Al16N16, and Al12CN11 nano-cages using density functional theory (DFT) and time-dependent density functional theory (TD-DFT) calculations. The calculations represent that the NH3 molecule can be chemically adsorbed on the top of aluminum atoms in Al12N12 and Al16N16 nano-cages with the energies of −1.38 and −1.30 eV, respectively, indicating that the nature of these interactions are of the covalent characteristic. After the NH3 adsorption on the Al12CN11, the electronic and optical properties of the nano-cage and the atomic charge in the some of the nearby Al and N atoms around C atom was dramatically changed. Thus, the Al12CN11 can be utilized as a novel material for the detection of NH3 molecule owing to significant changes observed in their electrical conductivity.