Benzoylethanamine drug interaction with the AlN nanosheet, nanotube and nanocage: Density functional theory studies

Abstract We investigated the interaction of benzoylethanamine (BEA) drug with the AlN nanostructures including nanotube, nanocage, and nanosheet using density functional theory calculations. We predicted that the BEA molecule tends to be mainly adsorbed from its N-head on the Al atom of the AlN nanostructures with adsorption energy of − 66.0, − 126.2, and − 147.1 kJ/mol for nanosheet, nanotube, and nanocage, respectively. This indicates that by increasing the structural curvature, the interaction is strengthened. Also, it seems that by decreasing the structural curvature of the AlN nanostructures from nanocage to the nanosheet, the kinetic stability is increased which leads to an increase in the gap. When a BEA molecule is adsorbed on the AlN nanostructures, their electrical conductivity is increased, demonstrating that they can yield an electronic signal at the presence of this molecule and can be employed in chemical sensors. The order of magnitude of the sensitivity is as follows: S Nanosheet > S Nanotube > S Nanocage . We concluded that among the AlN nanostructures, the AlN nanosheet may be promising candidate for detection of BEA drug which benefits from a short recovery time of 0.33 s.