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Drawing on DFT calculations, the interaction between the cathinone drug (CA) and the bare B 24 N 24  nanocage was examined in order to find a nanosensor of CA. The results suggested physisorption (−1.23 to −4.53 kcal/mol) and chemisorption (−12.88 to −25.11 kcal/mol). The electrical conductivity of the B 24 N 24  nanocage considerably increased. Thus, it could be used to generate electronic noise in the presence of the drug. Drug adsorption influenced the Fermi levels and work functions of the most stable complex systems to some extent. As a result, the B 24 N 24  nanocage is argued to be a Φ–type sensor that can detect the CA drug. The recovery process was estimated to be completed in 0.2 s. Moreover, BN nanocages would need no expensive structural manipulation as such nanocages were sensitive enough. The UV-Vis spectra showed a post-adsorption transmission wavelength upshift at 316.78 nm. Hence, a redshift took place when the drug molecules were close to the nanocage. Due to their electronic and structural characteristics, BN nanocages were found to be efficient and effective sensors to detect CA.

Identification of cathinone drug by B 24 N 24 nanocage: a DFT/TDDFT investigation