B12N12 sodalite like cage as potential sensor for hydrogen cyanide

In order to obtain a novel HCN sensor, sensitivity of B12N12 sodalite like cage to a toxic HCN molecule was studied using density functional calculations at the PBE/6-31G* level of theory in terms of geometric, energetic, and electronic properties. It was found that the electronic properties of the B12N12 sodalite like cage were very sensitive to the presence of HCN molecule, so that Eg of the sodalite like cage was significantly decreased from 5.07 eV in pristine form to 2.96 eV (41.62% change) after the HCN adsorption which would result in electrical conductance increment. The results showed that the B12N12 sodalite like cage may convert the presence of HCN molecule to an electrical signal for using in HCN-sensor devices without manipulating its structure through doping, chemical functionalization, etc.