Detection and adsorption of cathinone drug by magnesium oxide nanostructure: DFT study

Abstract

We performed density functional theory calculations to investigate the adsorption of cathinone (CA) drug on a pristine magnesium oxide (MgO) nanocage to find a proper sensor. All of the calculations were performed at M06-2X level of theory. The CA drug adsorbs on the MgO nanocage via a strong donor-acceptor interaction, releasing an energy of about −36.21 kcal·mol−1. By the CA adsorption, the HOMO-LUMO energy gap of MgO nanocage significantly decreases which increases the electrical conductivity. The change of electrical conductivity of MgO can be converted to an electrical signal which helps to detect the drug presence. Also, in the presence of a CA molecule, the work function of MgO nanocage decreases significantly. We conclude that the MgO nanocage is both a work function type and an electronic sensor for CA drug detection. We found that the recovery time of CA desorption from the MgO surface is short (∼29.63 ms). Our results pay the way for application of MgO nanostructures in drug recognition.