终端钻石表面作为密集的双极格子:极地疏水的静电起源
Leonhard Mayrhofer1, Gianpietro Moras1, Narasimham Mulakaluri1
1Fraunhofer IWM, MicroTribology Center μTC, Wöhlerstrasse 11, 79108 Freiburg, Germany.
Journal of the American Chemical Society
|March 3, 2016
概括
由于水和密集的C-F键之间微不足道的静电相互作用,化碳化合物表现出"极性疏水性". 这解释了为什么碳是疏水的,对表面湿研究有影响.
科学领域:
- 材料科学
- 表面化学
- 计算化学
背景情况:
- 化碳化合物中"极性疏水性"的现象,其中极性C-F键导致疏水性行为,仍然存在争议.
- 了解这种行为的微观起源对于设计具有特定表面特性的材料至关重要.
研究的目的:
- 研究化表面"极性疏水性"背后的微观机制.
- 研究水分子与化和化钻石 (111) 表面的相互作用.
主要方法:
- 使用了初始计算,特别是梯度和范德瓦尔斯纠正密度函数理论 (DFT).
- 模拟单个水分子与完全化和混合F/H终端钻石 (111) 表面的相互作用.
- 采用经典的点电荷模型来合理化初步发现.
主要成果:
- 完全化表面由于微不足道的静电相互作用而表现出较弱的水物理吸附 (吸附能量<0.1 eV),其中范德瓦尔斯力占主导地位.
- 混合F/H终端表面显示较强的水物理吸附 (吸附能>0.2 eV),由松散的双极带来的更远范围的静电相互作用驱动.
- 这项研究解释了化化合物的疏水性,并提出了用于研究湿现象的经典力场的可用性.
结论:
- "极地疏水性"源于密集的C-F双极产生的短距离电场,它们在接触到相互作用的水分子之前会衰变.
- 表面双极的包装密度极大地影响了与水的静电相互作用的范围和强度.
- 从最初的发现可以通过经典模型重现,使得使用经典力场可以预测F/H终端钻石表面的水接触角度.
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