Kinetic Monte Carlo simulations of temperature programed desorption of O/Rh(111)
- Author(s)
- Thomas Franz, Florian Mittendorfer
- Abstract
We present a kinetic Monte Carlo simulation based on ab initio calculations for the thermal desorption of oxygen from a Rh(lll) surface. Several models have been used for the parametrization of the interaction between the adsorbed atoms. We find that models based on a parametrization with only pairwise interactions have a relatively large error in the predicted adsorption energies. This error can be significantly reduced by including three-and four-body interactions. In addition, we find that a significant amount of atoms adsorb in a second adsorption site - the hep-hollow site - at an elevated temperature. Consequently, only a many-body multisite model of the oxygen interactions yields appropriate desorption spectra for the full coverage range, while more simple models only capture the correct shape in the low-coverage case. Our parametrization allows us to predict the adsorption energies of an arbitrary configuration of adsorbates with a mean average error of less than 6 meV/atom.
- Organisation(s)
- Computational Materials Physics
- Journal
- Journal of Chemical Physics
- Volume
- 132
- No. of pages
- 8
- ISSN
- 0021-9606
- DOI
- https://doi.org/10.1063/1.3415501
- Publication date
- 2010
- Peer reviewed
- Yes
- Austrian Fields of Science 2012
- 103009 Solid state physics, 103015 Condensed matter, 103025 Quantum mechanics, 103035 Theoretical mechanics
- Portal url
- https://ucrisportal.univie.ac.at/en/publications/6b29363e-77d6-460b-a2e2-71c208656593