在表面下隐藏:在PdGa上观察到的反选择性吸附的起源
Aliaksandr V Yakutovich1, Johannes Hoja2, Daniele Passerone1
1Empa, Swiss Federal Laboratories for Materials Science and Technology, Laboratory for Nanoscale Materials Science , CH-8600 Dübendorf, Switzerland.
Journal of the American Chemical Society
|December 29, 2017
概括
我们发现德瓦尔斯相互作用,包括介电选,解释了PdGa(111) 表面对有机分子吸附的反选择性. 这揭示了在双金属表面的分散力驱动的奇拉识别.
科学领域:
- 表面科学
- 计算化学
- 材料科学
背景情况:
- PdGa(111) 表面在吸附9-乙烯中表现出反选择性.
- 准确描述分子间力量对于理解表面相互作用至关重要.
研究的目的:
- 为了阐明PdGa(111) 表面上的反选择性.
- 研究范德瓦尔斯相互作用和介电选的作用.
主要方法:
- 基本原则的计算.
- 密度函数理论 (DFT) 具有范德瓦尔斯函数.
- 包括介电选效应.
主要成果:
- 超出对近似的范德瓦尔斯相互作用是必要的.
- 介电选重新规范分散相互作用范围.
- 在双金属表面的体识别是由分散相互作用驱动的.
结论:
- 这项研究解释了PdGa的实验性反选择性 ((111) 对于9 - 乙烯吸附.
- 介电选对于准确建模分子表面相互作用至关重要.
- 这些发现对有机/无机系统有着广泛的影响.
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