B24N24 nanocage as an electronic sensor for metronidazole drug: density functional theory studies

This paper implemented the density functional theory (DFT) to evaluate a nano-structured sensor of the metronidazole (ML) drug based on the interaction between pristine B 24 N 24 nanocage and the drug. Chemisorption (adsorption energy = − 13.77 to − 15.11 kcal/mol) and physisorption (= − 1.48 to − 4.97 kcal/mol) were estimated to be potential mechanisms of adsorption. The substantial rise in the electrical conductivity of B 24 N 24 suggested that the nanocage was capable of generating electronic noise in interaction with the drug. In addition, the adsorption of the drug significantly influenced the work function, Fermi level, and complexes (chemisorption) of the highest stability. This suggests that one can detect ML through the Φ -type nano-sensing efficiency of B 24 N 24 . The recovery process takes nearly 0.005 s, and it was observed that bare B 24 N 24 nanocages could be employed without costly manipulations of the structure for sensitivity improvement. The UV-Vis results indicated that ML adsorption upshifted the transmission wavelength at 391.07 nm. Thus, the close distance of the drug molecule from the nanocage led to the redshift. It was concluded that B 24 N 24 nanocages could be an effective and efficient nanosensor for the detection of ML in light of their structural characteristics and electronic properties.