Structure-Dependent Strain Effects
Artikel i vetenskaplig tidskrift, 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

strain

density functional theory

computational chemistry

Författare

Elisabeth Dietze

Chalmers, Fysik, Kemisk fysik

Henrik Grönbeck

Chalmers, Fysik, Kemisk fysik

ChemPhysChem

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

Vol. 21 21 2407-2410

Ämneskategorier

Oorganisk kemi

Annan kemi

Teoretisk kemi

DOI

10.1002/cphc.202000694

Mer information

Senast uppdaterat

2020-11-05