Xiao Chi, Ma Kun, Cai Guofeng, Zhang Xinyu, Vessally Esmail
College of Civil Engineering and Architecture, Kunming University of Science and Technology, Kunming, 850000, China.
College of Civil Engineering and Architecture, Kunming University of Science and Technology, Kunming, 850000, China.
J Mol Graph Model. 2020 May;96:107539. doi: 10.1016/j.jmgm.2020.107539. Epub 2020 Jan 13.
The electronic sensitivity and reactivity of a B borophene are scrutinized toward the metronidazole (ML) drug using density functional theory calculations. The drug is mainly adsorbed via its -NO group on the edge of the B 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) of B 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 B surface. Unlike the E, the Fermi level and work function of B are not altered sensibly by the ML drug adsorption. The interaction of ML with the B sheet weakens in the water solvent.
利用密度泛函理论计算，研究了硼烯（B borophene）对甲硝唑（ML）药物的电子敏感性和反应活性。该药物主要通过其 -NO 基团吸附在硼烯的边缘。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 ML 吸附后 HOMO 显著不稳定，硼烯的 HOMO-LUMO 能隙（E）从 1.84 eV 大幅降至 0.75 eV。这增加了电导率，产生了电信号。该信号与 ML 的存在相关，表明硼烯可能是用于检测 ML 的合适传感器。估计 ML 从 B 表面解吸的恢复时间较短，为 1.53 s。与 E 不同，ML 药物吸附对硼烯的费米能级和功函数没有明显改变。在水溶剂中，ML 与 B 片层的相互作用减弱。
