Density functional theory calculations of atomic and molecular adsorption on (111) and (100) metal surfaces reveal marked surface and structure dependent effects of strain. Adsorption in three‐fold hollow sites is found to be destabilized by compressive strain whereas the reversed trend is commonly valid for adsorption in four‐fold sites. The effects, which are qualitatively explained using a simple two‐orbital model, provide insights on how to modify chemical properties by strain design.

中文翻译：

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结构相关的应变效应。

在（111）和（100）金属表面上原子和分子吸附的密度泛函理论计算揭示了应变的显着表面和结构依赖性。发现三重空心位置的吸附会因压缩应变而不稳定，而相反的趋势通常适用于四重空心位置的吸附。使用简单的两个轨道模型定性地解释了这些效应，提供了有关如何通过应变设计来改变化学性质的见解。