Amphetamine Drug Detection with Inorganic MgO Nanotube Based on the DFT Calculations.

In this study, the main challenge was to focus on the detection of amphetamine (AN) using a type of magnesium oxide nanotube (MgONT) sensor through density functional theory (DFT) calculations. Nowadays, due to the adverse effects of drug abuse, governments put all their efforts into detecting and managing illegal drugs such as AN. Therefore, the detection of AN in biological specimens is of great importance. In this study, through DFT calculations, the intrinsic sensing properties of MgONT were investigated for the detection of AN. We concluded that the MgONT considerably enhances the reactivity of the MgONT toward AN. Furthermore, the sensing response for the MgONT was 392.36. The results showed that there was a considerable change in the energy levels of the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO) and there was a drop in the band gap value (Eg). This decrease in the Eg value improved the electrical conductivity. Moreover, desorption of AN from the surface of the MgONT had a slight recovery time (~ 22.89 ms). This work illustrated that MgONT could be considered a proper candidate for electronic sensing and AN drug delivery in biological systems.