The electronic sensitivity and reactivity of a B₃₆ borophene are scrutinized toward the metronidazole (ML) drug using density functional theory calculations. The drug is mainly adsorbed via its –NO₂ group on the edge of the B₃₆ borophene. In the gas phase, the adsorption energy and Gibbs free energy change are about −22.1 and −19.3 kcal/mol, respectively. Because of a large HOMO destabilization upon the ML adsorption, the HOMO-LUMO gap (E_g) of B₃₆ meaningfully decreases from 1.84 to 0.75 eV. It increases the electrical conductivity which creates an electrical signal. The signal is connected to the ML presence, indicating that the borophene may be a proper sensor for the ML detection. A short recovery time of 1.53 s is estimated for the ML desorption from the B₃₆ surface. Unlike the E_g, the Fermi level and work function of B₃₆ are not altered sensibly by the ML drug adsorption. The interaction of ML with the B₃₆ sheet weakens in the water solvent.

使用密度泛函理论计算，对甲硝唑（ML）药物仔细检查B ₃₆硼烷的电子敏感性和反应性。该药物主要通过其-NO ₂基团吸附在B ₃₆硼烯的边缘。在气相中，吸附能和吉布斯自由能变化分别约为-22.1和-19.3 kcal / mol。由于在ML吸附时HOMO不稳定，B ₃₆的HOMO-LUMO间隙（E _g）从1.84降低到0.75 eV。它增加了电导率，从而产生了电信号。该信号与ML存在有关，表明该硼烯可能是ML检测的合适传感器。估计ML从B ₃₆表面脱附的短恢复时间为1.53 s 。与E _g不同，B ₃₆的费米能级和功函数不会因ML药物吸附而明显改变。ML与B ₃₆薄板的相互作用在水溶剂中减弱。