megazol药物在BC3纳米片上吸附的量子化学研究

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

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引用次数: 53

摘要

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

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

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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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

期刊介绍： Supramolecular Chemistry welcomes manuscripts from the fields and sub-disciplines related to supramolecular chemistry and non-covalent interactions. From host-guest chemistry, self-assembly and systems chemistry, through materials chemistry and biochemical systems, we interpret supramolecular chemistry in the broadest possible sense. Interdisciplinary manuscripts are particularly encouraged. Manuscript types include: high priority communications; full papers; reviews, and; Methods papers, techniques tutorials highlighting procedures and technologies that are important to the field. We aim to publish papers in a timely fashion and as soon as a paper has been accepted and typeset it will be published in electronic form on the Latest articles section of the website. The two most important review criteria are that the paper presents high-quality work that fits generally into the broad spectrum of activities in the supramolecular chemistry field. Under normal circumstances, Supramolecular Chemistry does not consider manuscripts that would be more suitable in a highly specialized journal. This includes, but is not limited to, those based mostly or exclusively on topics such as solid state/X-ray structures, computational chemistry, or electrochemistry. . The two most important review criteria are that the paper presents high-quality work that fits generally into the broad spectrum of activities in the supramolecular chemistry field.