Dopamine Drug Adsorption on the Aluminum Nitride Single-Wall Nanotube: Ab initio Study

Abstract

The main challenge war focused on the detection of dopamine drug using a type of AlN nanotube sensor through density functional theory (DFT) calculations. The interaction behavior of dopamine (DA) and aluminum nitride single-wall nanotube (AlNNT) was investigated by using DFT calculation. For the most stable complex, the energy of adsorption of DA on the aluminum nitride single-wall nanotube’s surface was − 17.31 kcal/mol. DA adsorbs through an electrostatic mechanism on the AlNNT. The electrical conductivity of the nanotube has improved significantly by around 28.78 percent through the DA molecules’ absorption on the surface of nanotube. This increase can be used as a signal to detect a drug. Therefore, after DA drug adsorption, the AlNNT work function is reduced from 4.56 to 3.25 eV. Thus, the AlNNT can be both the electronic and work function-type sensor for DA detection. Compared with the gas phase, AlNNT-DA has more stability in aqueous media according to polarizable continuum model (PCM). Eventually, our results also uncovered that, in the presence of environmental contaminants, the AlNNT can selectively recognize the DA molecule.