Structure-Dependent Strain Effects

Abstract

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.

Keywords: computational chemistry; density functional theory; strain; surface science; transition metal surfaces.