Selective function of Al12N12 nano-cage towards NO and CO molecules

Equilibrium geometries, stabilities, and electronic properties of toxic CO and NO molecule adsorptions on the exterior surface of Al12N12 nano-cage were investigated through density functional calculations. The obtained most stable adsorption configurations are those in which the C and N atoms of CO and NO are closed to an Al atom of the cluster, respectively, accompanied with the adsorption energies of −0.58 and −0.46 eV. It was revealed that the electrical conductivity of the cluster may be increased upon the NO adsorption, being insensitive towards CO adsorption. Thus, the Al12N12 cluster might selectively detect the NO molecule in the presence of CO molecules.