Diffusion on a Crowded Surface: kMC Simulations

Sakong, Sung; Henss, Ann-Kathrin; Wintterlin, Joost und Gross, Axel (2020): Diffusion on a Crowded Surface: kMC Simulations. In: Journal of Physical Chemistry C, Bd. 124, Nr. 28: S. 15216-15224

Abstract

Recently, a surprisingly fast diffusion of O atoms on a fully CO-covered Ru(0001) surface has been observed using video-rate scanning tunneling microscopy. This finding has been explained by a so-called door-opening mechanism in which intermittent diffusion pathways are created by local density fluctuations in the CO layer. Using input from density functional theory calculations, we here report a kinetic Monte Carlo (kMC) study of the diffusion mechanism of oxygen atoms on a CO-covered Ru(0001) surface. Based on the good agreement between theory and experiment, we elucidate details of the diffusion mechanism that cannot directly be derived from the experiment and from static information on the underlying potential energy surface alone. In particular, by performing a sensitivity analysis with respect to the repulsion between the adsorbed CO molecules, we identify the critical role of this repulsion for the effectiveness of the door-opening mechanism.

• Dokumententyp: Zeitschriftenartikel
• Fakultät: Chemie und Pharmazie > Department Chemie
• Themengebiete: 500 Naturwissenschaften und Mathematik > 540 Chemie
• ISSN: 1932-7447
• Sprache: Englisch