HNO Detection by Nanosized B12N12 Cage: A DFT/TDDFT Study

The interaction of a nitrosyl hydride (HNO) molecule with B12N12 nanocage was explored by means of density functional calculations. It was found that HNO prefers to be adsorbing on a boron atom of the cage with adsorption energy of -0.65 eV. This adsorption process significantly shifts the HOMO-LUMO gap (Eg) of the cage to lower energies, thereby reducing Eg of the cage from 6.84 to 2.45 eV. Time-dependent density functional theory (TDDFT) calculations show a high intensity peak in 381.38 nm in the most stable complexes of HNO with B12N12. The change in electronic properties of the B12N12 nanocage on HNO adsorption is significant enough to consider it a potential sensor for HNO detection.