The interaction of amphetamine (AM) drug with a zinc oxide (Zn₁₂O₁₂) nanocage was studied based on the density functional theory (DFT) in a B3LYP/LANL2DZ level of theory. The adsorption energy of the AM drug on the Zn₁₂O₁₂ surface was calculated to be about −14.09 kcal/mol, and this value confirmed the physical adsorption of the drug on the Zn₁₂O₁₂ surface. Also, based on the natural bond orbital (NBO) analysis, charge transfer occurred from the drug to the nanocage, and the value of charge was calculated to be about −0.139 e. In addition, both molecular orbitals show that the LUMO and HOMO are mostly located on the surface of the Zn₁₂O₁₂ nanocage. The mechanism of the sensors depends on the difference between the corresponding levels, which is also correlated with changes in electrical conductivity. The electrical conductivity of Zn₁₂O₁₂ was increased about 31.30% after AM drug adsorption.

在密度泛函理论（DFT）的基础上，以B3LYP / LANL2DZ的理论水平研究了苯丙胺（AM）药物与氧化锌（Zn ₁₂ O ₁₂）纳米笼的相互作用。计算出AM药物在Zn ₁₂ O ₁₂表面上的吸附能约为-14.09 kcal / mol，该值证实了药物在Zn ₁₂ O ₁₂表面上的物理吸附。此外，基于自然键轨道（NBO）分析，电荷从药物转移至纳米笼，并且电荷值经计算约为-0.139 e。此外，两个分子轨道都表明LUMO和HOMO大部分位于Zn ₁₂ O ₁₂的表面上纳米笼。传感器的机理取决于相应水平之间的差异，这也与电导率的变化相关。AM药物吸附后，Zn ₁₂ O _12的电导率提高了约31.30％。