Interactions involved in the adsorption of ethylene glycol and 2-hydroxyethoxide on the Au(111) surface: a Density Functional Theory study

IF 2.1 4区 化学 Q4 BIOCHEMISTRY & MOLECULAR BIOLOGY
Joana Avelar, Raymundo Hernández-Esparza, Jorge Garza, Rubicelia Vargas
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引用次数: 0

Abstract

Context: The monolayers of ethylene glycol and 2-hydroxyethoxide on gold surfaces have been used in hybrid materials as biosensors. In this article, the adsorption of ethylene glycol and 2-hydroxyethoxide on the Au(111) surface was analyzed. For the first system, ethylene glycol on Au(111), there are Au\(\cdot \cdot \cdot \)O and Au\(\cdot \cdot \cdot \)H interactions. To the best of our knowledge, the Au\(\cdot \cdot \cdot \)H interaction has been overlooked until now. However, in this work, there is strong evidence that this interaction is important to stabilize the system. For the second system, the atomic interactions mentioned previously are also predicted, although there is an additional interaction between 2-hydroxyethoxide molecules. Such an interaction induces the link -O-H-O-, with high values of the electron density at the critical points of the corresponding bond path of the O-H interaction. These links suggest the forming of ethylene glycol chains. Methods: The calculations were performed using two exchange-correlation functionals: BEEF-vdW and C09\(_{x}\)-vdW; both functionals incorporate dispersion effects within the Kohn-Sham approach in Density Functional Theory as implemented in GPAW code and ASE computational packages. The contacts between the molecules considered in this article and the Au(111) surface were analyzed through the Quantum Theory of Atoms in Molecules implemented in GPUAM code.

乙二醇和 2-hydroxyethoxide 在金(111)表面吸附过程中的相互作用:密度泛函理论研究
背景:金表面的乙二醇和 2-羟基乙氧化物单层已被用作混合材料的生物传感器。本文分析了乙二醇和 2-羟基乙醇在 Au(111) 表面的吸附情况。对于第一种体系,即乙二醇在 Au(111) 上的吸附,存在 Au\(\cdot \cdot \cdot \cdot \cdot \cdot) O 和 Au\(\cdot \cdot \cdot \cdot \cdot \cdot) H 的相互作用。据我们所知,Au(\cdot \cdot \cdot )H 的相互作用到目前为止一直被忽视。然而,在这项工作中,有强有力的证据表明这种相互作用对于稳定体系非常重要。对于第二个体系,前面提到的原子相互作用也被预测到了,不过在 2-羟乙氧分子之间还有一种额外的相互作用。这种相互作用产生了-O-H-O-链接,在 O-H 相互作用的相应键路径临界点的电子密度值很高。这些链接表明乙二醇链正在形成。计算方法使用两种交换相关函数进行计算:BEEF-vdW 和 C09\(_{x}\)-vdW ;这两种函数都在密度泛函理论的 Kohn-Sham 方法中加入了色散效应,并在 GPAW 代码和 ASE 计算软件包中实现。本文所考虑的分子与金(111)表面之间的接触是通过 GPUAM 代码实现的分子原子量子理论进行分析的。
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
Journal of Molecular Modeling
Journal of Molecular Modeling 化学-化学综合
CiteScore
3.50
自引率
4.50%
发文量
362
审稿时长
2.9 months
期刊介绍: The Journal of Molecular Modeling focuses on "hardcore" modeling, publishing high-quality research and reports. Founded in 1995 as a purely electronic journal, it has adapted its format to include a full-color print edition, and adjusted its aims and scope fit the fast-changing field of molecular modeling, with a particular focus on three-dimensional modeling. Today, the journal covers all aspects of molecular modeling including life science modeling; materials modeling; new methods; and computational chemistry. Topics include computer-aided molecular design; rational drug design, de novo ligand design, receptor modeling and docking; cheminformatics, data analysis, visualization and mining; computational medicinal chemistry; homology modeling; simulation of peptides, DNA and other biopolymers; quantitative structure-activity relationships (QSAR) and ADME-modeling; modeling of biological reaction mechanisms; and combined experimental and computational studies in which calculations play a major role.
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