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.

主要挑战战争集中在通过密度泛函理论（DFT）计算使用一种AlN纳米管传感器检测多巴胺药物。利用DFT计算研究了多巴胺（DA）与氮化铝单壁纳米管（AlNNT）的相互作用行为。对于最稳定的配合物，DA在氮化铝单壁纳米管表面的吸附能量为− 17.31 kcal / mol。DA通过静电机制吸附在AlNNT上。通过DA分子在纳米管表面的吸收，纳米管的电导率显着提高了约28.78％。这种增加可以用作检测药物的信号。因此，DA药物吸附后，AlNNT功函数从4.56降低到3.25 eV。因此，AlNNT既可以是电子的也可以是工作功能型的，用于DA检测的传感器。与气相相比，根据可极化连续介质模型（PCM），AlNNT-DA在水性介质中具有更高的稳定性。最终，我们的结果还发现，在存在环境污染物的情况下，AlNNT可以选择性识别DA分子。