Density-functional calculations of phosgene adsorption on Al12N12 nanocage

The adsorption of phosgene molecules on Al12N12 nanocage was studied by using density functional calculations (DFT) in terms of geometry, Gibbs free energy, energy gap, enthalpy changes, vibrational frequencies, work function, molecular electrostatic potential surface, and density of state analysis. It was found that the electronic properties of the Al12N12 nanocage are very sensitive to the presence of phosgene molecules so that the energy gap of the nanocage is changed about 31% after the adsorption process. Based on calculated results, the Al12N12 nanocage is expected to be a promising novel sensor for phosgene molecules without manipulating its structure through doping, chemical functionalization.