Kinetic Monte Carlo simulations of Pd deposition and island growth on MgO(100)
Journal Article
·
· Surface Science, 601:3133-3142
The deposition and ripening of Pd atoms on the MgO(10 0) surface are modeled using kinetic Monte Carlo simulations. The density of Pd islands is obtained by simulating the deposition of 0.1 ML in 3 min. Two sets of kinetic parameters are tested and compared with experiment over a 200–800 K temperature range. One model is based upon parameters obtained by fitting rate equations to experimental data and assuming the Pd monomer is the only diffusing species. The other is based upon transition rates obtained from density functional theory calculations which show that small Pd clusters are also mobile.
- Research Organization:
- Pacific Northwest National Laboratory (PNNL), Richland, WA (US), Environmental Molecular Sciences Laboratory (EMSL)
- Sponsoring Organization:
- USDOE
- DOE Contract Number:
- AC05-76RL01830
- OSTI ID:
- 939355
- Journal Information:
- Surface Science, 601:3133-3142, Journal Name: Surface Science, 601:3133-3142 Vol. 601; ISSN SUSCAS; ISSN 0039-6028
- Country of Publication:
- United States
- Language:
- English
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