Structure-Dependent Strain Effects
Journal article, 2020

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.

surface science

transition metal surfaces


density functional theory

computational chemistry


Elisabeth Dietze

Chalmers, Physics, Chemical Physics

Henrik Grönbeck

Chalmers, Physics, Chemical Physics


1439-4235 (ISSN) 1439-7641 (eISSN)

Vol. 21 21 2407-2410

Subject Categories

Inorganic Chemistry

Other Chemistry Topics

Theoretical Chemistry



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