Avelar Joana, Hernández-Esparza Raymundo, Garza Jorge, Vargas Rubicelia
Departamento de Química, División de Ciencias Básicas e Ingeniería, Universidad Autónoma Metropolitana-Iztapalapa, San Rafael Atlixco 186, Col, Vicentina, 09340, Iztapalapa, Ciudad de México, México.
Leadership Computing Facility, Argonne National Laboratory, 9700 South Cass Avenue, Lemont, IL, 60439, USA.
J Mol Model. 2024 Nov 12;30(12):396. doi: 10.1007/s00894-024-06187-6.
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 O and Au H interactions. To the best of our knowledge, the Au 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.
The calculations were performed using two exchange-correlation functionals: BEEF-vdW and C09 -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.
金表面的乙二醇和2-羟基乙氧基单层已被用于混合材料中作为生物传感器。在本文中，分析了乙二醇和2-羟基乙氧基在Au(111)表面的吸附情况。对于第一个体系，即Au(111)表面上的乙二醇，存在Au—O和Au—H相互作用。据我们所知，Au—H相互作用至今一直被忽视。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该体系很重要。对于第二个体系，虽然2-羟基乙氧基分子之间存在额外的相互作用，但之前提到的原子间相互作用也被预测到了。这种相互作用诱导形成了—O—H—O—键，在O—H相互作用相应键径的临界点处电子密度值很高。这些键表明乙二醇链的形成。
计算使用了两种交换关联泛函：BEEF-vdW和C09-vdW；这两种泛函在GPAW代码和ASE计算包中实现的密度泛函理论的Kohn-Sham方法中纳入了色散效应。本文所考虑的分子与Au(111)表面之间的接触通过GPUAM代码中实现的分子中的原子量子理论进行了分析。
