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Composition, structure, and stability ofRuO2(110)as a function of oxygen pressure
Open accessAbstract
Using density-functional theory we calculate the Gibbs free energy to determine the lowest-energy structure of a ${\mathrm{RuO}}_{2}(110)$ surface in thermodynamic equilibrium with an oxygen-rich environment. The traditionally assumed stoichiometric termination is only found to be favorable at low oxygen chemical potentials, i.e., low pressures and/or high temperatures. At a realistic O pressure, the surface is predicted to contain additional terminal O atoms. Although this O excess defines a so-called polar surface, we show that the prevalent ionic model, that dismisses such terminations on electrostatic grounds, is of little validity for ${\mathrm{RuO}}_{2}(110).$ Together with analogous results obtained previously at the (0001) surface of corundum-structured oxides, these findings on (110) rutile indicate that the stability of nonstoichiometric terminations is a more general phenomenon of transition metal oxide surfaces.
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Metadata
- Authors
- Reuter, K., & Scheffler, M.
- Venue
- Physical Review B
- Publisher
- American Physical Society (APS)
- Published
- 2001-12-19
- Volume
- 65
- Issue
- 3
- ISSN
- 0163-1829 (ISSN-L)
- 1095-3795
- OpenAlex
- W2022298832
- Cited by
- 2,109
- References
- 18
- FWCI
- 21.56
- Type
- journal article
- Language
- en
- Open access
- hybrid
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Contains information from the Semantic Scholar Academic Graph Datasets, made available under the ODC Attribution License (ODC-BY 1.0).
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