Evidence of Self-Assembled Monolayers Preorganization Prior to Surface Contact: a First Principles Study

Jean-Marie Ducere; Alain Esteve; Ahmed Dkhissi

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Evidence of Self-Assembled Monolayers Preorganization Prior to Surface Contact: a First Principles Study

机译：表面接触之前自组装单分子膜预组织的证据：第一个原理研究

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We explore the main gas and liquid phase chemistry, that governs the typical self assembled monolayers (SAMs) deposition processes before precursors interaction with the surface. A number of pathways are determined (enthalpies and associated activation barriers). These include gas phase hydrolysis, effect of low polar solvent, effect of an excess of water molecules, and gas and liquid phase self-condensation of silane precursors. We demonstrate that partial to full hydrolysis is easily performed in the presence of water molecules. Subsequently, condensation is also shown to occur indicating that preorganization of SAMs is to be expected in practice in the gas and liquid phase, leading to the actual deposition of SAMs aggregates.

机译：我们探索了主要的气相和液相化学，它控制着前体与表面相互作用之前的典型自组装单层（SAM）沉积过程。确定了许多途径（焓和相关的激活障碍）。这些包括气相水解，低极性溶剂的作用，过量水分子的作用以及硅烷前体的气相和液相自缩合。我们证明了在水分子存在下容易进行部分水解或完全水解。随后，还显示出发生凝结，表明实际上在气相和液相中预期SAM的预组织，导致SAMs聚集体的实际沉积。

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《The journal of physical chemistry, C. Nanomaterials and interfaces》 |2009年第35期|共6页
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Jean-Marie Ducere; Alain Esteve; Ahmed Dkhissi;
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1. Evidence of Self-Assembled Monolayers Preorganization Prior to Surface Contact: a First Principles Study [J] . Jean-Marie Ducere, Alain Esteve, Ahmed Dkhissi The journal of physical chemistry, C. Nanomaterials and interfaces . 2009,第35期

机译：表面接触之前自组装单分子膜预组织的证据：第一个原理研究
2. Atomistic simulation of alkanethiol self-assembled monolayers on different metal surfaces via a quantum, first-principles parametrization of the sulfur-metal interaction [J] . Alexiadis O, Harmandaris VA, Mavrantzas VG, The journal of physical chemistry, C. Nanomaterials and interfaces . 2007,第17期

机译：通过硫-金属相互作用的量子，第一性原理参数化对不同金属表面上的烷硫醇自组装单分子层进行原子模拟
3. Work functions of self-assembled monolayers on metal surfaces by first-principles calculations [J] . Paul C. Rusu, Geert Brocks Physical review. B, Condensed Matter And Materials Physics . 2006,第7期

机译：通过第一性原理计算金属表面上自组装单分子层的功函数
4. Surface Force Studies of Protein-resistant Self-Assembled Monolayers on Gold: Evidence for the Protecting Barrier of Water Molecules [C] . Tomohiro Hayashi, Masahiko Hara World biomaterials congress . 2012

机译：蛋白质对金的抗性自组装单分子膜的表面力研究：水分子保护屏障的证据
5. Scanning tunneling microscopy studies of growth medium & temperature dependent structural phases of alkanethiol self-assembled monolayers, reactive self-assembled monolayers, & flat gold nanoparticle/indium tin oxide substrates and a scanning surface photovoltage microscopy study for local mechanical stress characterization in complementary metal oxide semiconductor devices. [D] . Dahanayaka, Dahanayaka Liyanage Daminda Hemal. 2010

机译：烷烃硫醇自组装单分子层，反应性自组装单分子层，扁平金纳米颗粒/铟锡氧化物基质的生长介质和温度依赖性结构相的扫描隧道显微镜研究，以及互补金属氧化物中局部机械应力表征的扫描表面光电压显微镜研究半导体器件。
6. First-Principles Surface Stress Calculations and Multiscale Deformation Analysis of a Self-Assembled Monolayer Adsorbed on a Micro-Cantilever [O] . Yu-Ching Shih, Chuin-Shan Chen, Kuang-Chong Wu 2014

机译：吸附在微悬臂上的自组装单分子膜的第一性原理表面应力计算和多尺度变形分析
7. Work functions of self-assembled monolayers on metal surfaces by first-principles calculations [O] . Rusu, P.C., Brocks, G. 2006

机译：通过第一性原理计算金属表面上自组装单分子层的功函数
8. In-situ Spectroscopic Studies of Redox Active Self-Assembled Monolayers on GoldElectrode Surfaces [R] . Bae, I., Huang, H., Yeager, E., 1990

机译：金电极表面氧化还原活性自组装单分子膜的原位光谱研究

Evidence of Self-Assembled Monolayers Preorganization Prior to Surface Contact: a First Principles Study

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