Abstract
The geometrical and electronic structures of adsorption of HNO on Al12N12 nanocage have been examined utilizing DFT computations by means of a (B3LYP-D) function with 6-31G* basis set. It was observed that HNO prefers to be adsorbed on the cage oxygen atom with −0.70 eV adsorption energy. This process of adsorption remarkably decreases the HOMO-LUMO gap (Eg) of the cage from 3.91 to 1.41 eV. The time-dependent density functional theory (TDDFT) indicates a high intensity peak in 390.29 nm in the steadiest complexes of HNO with Al12N12. The alteration in electronic attributes of the Al12N12 nanocage on adsorption of HNO is enough to consider it a potential sensor for the detection of HNO. The Al12N12 nanocage is Ф-type sensor and electronic sensor for HNO.
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