Ab initio computations were used to study the interaction of perfect and defected single layer fragment of boron carbide (BC₃) with typical acetaminophen (AP) drug. According to the results, no significant interaction was observed amongst BC₃ fragment and AP drug with adsorption energy range about −4 to −6 kcal/mol. As well as, the electrical band gap and work function were changed slightly during AP drug adsorption. Accordingly, we investigated the effect of single vacancy (SV) and double vacancy (DV) defect in perfect BC₃ monolayer to know whether these modifications can improve the strength of the interaction with AP drug. Based on the computations, the energy of adsorption for AP molecules on DV-BC₃ and SV- BC₃ surfaces were around −15.32 and –23.78 kcal/mol, respectively. The adsorption of AP caused a significant shift in band gap (above 31%) and work function (above 35%) values of DV-BC₃ and SV-BC_3, while the adsorption of AP on perfect BC₃ only changed the bandgap but not the work function. In addition, the DV-BC₃ was interacting significantly with AP drugs in different mediums with higher dielectric constants by the energy of adsorption range above −35 kcal/mol. Finally, the lower value of recovery time of about 769 ms shows that the AP drug was desorption easily from DV-BC₃.

Ab initio 计算用于研究碳化硼 (BC ₃ )的完美和缺陷单层碎片与典型对乙酰氨基酚 (AP) 药物的相互作用。根据结果​​，BC ₃片段和AP药物之间没有观察到显着的相互作用，吸附能范围约为-4至-6 kcal/mol。此外，在 AP 药物吸附过程中，电带隙和功函数略有变化。因此，我们研究了完美 BC ₃单层中单空位 (SV) 和双空位 (DV) 缺陷的影响，以了解这些修饰是否可以提高与 AP 药物的相互作用强度。基于该计算，吸附的对DV-BC AP分子的能量₃和SV- BC ₃表面分别约为 -15.32 和 –23.78 kcal/mol。AP 的吸附导致 DV-BC ₃和 SV-BC _{3 的}带隙（31% 以上）和功函数（35% 以上）值发生显着变化_，而 AP 在完美 BC ₃上的吸附仅改变了带隙，但不是工作功能。此外，DV-BC ₃通过高于-35 kcal/mol 的吸附能量范围与介电常数较高的不同介质中的 AP 药物发生显着相互作用。最后，约 769 ms的较低恢复时间值 表明 AP 药物很容易从 DV-BC _{3 中}解吸。