A comparative DFT study on the interaction of cathinone drug with BN nanotubes, nanocages, and nanosheets

Abstract Cathinone is an organic stimulant which is classified as psychoactive drug and its abuse has been linked to many deaths worldwide. Here, we studied the electronic sensitivity of a BN cage, a zigzag (6, 0) BN nanotube, and a BN nanosheet toward cathinone using density functional theory calculations. The B3LYP-D functional predicts that the order of magnitude of electrical conductivity of BN nanostructures is as follows tube > sheet > cage. The cathinone drug prefers to be adsorbed on the BN nanostructures via its NH2 group rather than O-head with adsorption energy about −16.1, −14.0 and −5.0 kcal/mol for cage, tube, and sheet, respectively. Our results indicate that by increasing the p-character of the hybridization of the adsorbing B atom in the BN nanostructures, the interaction is strengthened. Based on the density of states analysis, it was demonstrated that the electrical conductivity of the BN nanostructures is decreased by the drug adsorption, indicating that they can be used in the cathinone sensors. The order of magnitude of the sensitivity is as follows: SCage > STube > SSheet. This trend corresponds to the decrease of the structural curvature in the BN nanostructures. Finally, a short recovery time of about 0.54 s, 0.02 s and 4.4 ns is predicted for cage, tube and sheet, respectively, at 298 K.