Quantum chemical study on the adsorption of megazol drug on the pristine BC3 nanosheet

IF 2.1 4区化学 Q3 CHEMISTRY, MULTIDISCIPLINARY

Supramolecular Chemistry Pub Date : 2021-03-04 DOI:10.1080/10610278.2021.1938049

Peilong Xu, Jiyin Cao, Cheng Yin, Longting Wang, Liang Wu

引用次数: 53

Abstract

ABSTRACT In order to assess the electrical response of the BC3 nanosheets to megazol, computations according to the density functional theory (DFT) have been done. Pristine BC3 is determined to have a notable trend towards the megazol molecules. For the most stable configuration, the adsorption energy is approximately −20.7 kcal/mol. Megazol adsorption makes a noticeable decrease in the gap of HOMO (highest occupied molecular orbital) -LUMO (lowest unoccupied molecular orbital) BC3 nanosheets (from 1.45 to 0.75 V), thereby enhancing the electrical conductivity, which means the BC3 can be a proper choice for megazol detection and electronic sensor applications. Additionally, megazol adsorption has affected the work function of BC3, which remarkably shifts the current of field electron emission from its level, suggesting it for detecting megazol as a function-based sensor. Also, BC3 has the benefit of a short recovery time of approximately 7.72 ms for megazol desorption. Graphical Abstract

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megazol药物在BC3纳米片上吸附的量子化学研究

为了评估BC3纳米片对甲醚的电响应，采用密度泛函理论(DFT)进行了计算。确定了原始BC3具有向甲脲分子的显著趋势。对于最稳定的构型，吸附能约为−20.7 kcal/mol。Megazol吸附使BC3纳米片HOMO(最高已占据分子轨道)-LUMO(最低未占据分子轨道)的间隙明显减小(从1.45 V减小到0.75 V)，从而提高了BC3的导电性，这意味着BC3可以作为Megazol检测和电子传感器应用的合适选择。此外，甲基甲醚的吸附影响了BC3的功函数，使其场电子发射电流从其水平显著改变，表明它可以作为一种基于功能的传感器来检测甲基甲醚。此外，BC3对甲脲解吸的恢复时间短，约为7.72 ms。图形抽象

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

Supramolecular Chemistry 化学-化学综合

CiteScore

3.60

自引率

3.00%

发文量

审稿时长

2.7 months

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