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Effect of the Environment onα−Al2O3(0001) Surface Structures
Open accessAbstract
We report that calculating the Gibbs free energy of the alpha-Al2O3 (0001) surfaces in equilibrium with a realistic environment containing both oxygen and hydrogen species is essential for obtaining theoretical predictions consistent with experimental observations. Using density-functional theory we find that even under conditions of high oxygen partial pressure the metal-terminated surface is surprisingly stable. An oxygen-terminated alpha-Al2O3 (0001) surface becomes stable only if hydrogen is present on the surface. In addition, including hydrogen on the surface resolves discrepancies between previous theoretical work and experimental results with respect to the magnitude and direction of surface relaxations.
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CRC Handbook of Chemistry and Physics
(2014) · doi:10.1201/b17118 · Cited by 57,706
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Blaha, P., Schwarz, K., Sorantin, P., & Trickey, S. B. (1990) · Computer Physics Communications · doi:10.1016/0010-4655(90)90187-6 · Cited by 3,592
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Self-citationUse of DFT to achieve a rational understanding of acid?basic properties of ?-alumina surfaces
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Hazen, R. M., & Sholl, D. S. (2003) · Nature Materials · doi:10.1038/nmat879 · Cited by 488
Lauritsen, J. V., Bollinger, M. V., Lægsgaard, E., Jacobsen, K. W., Nørskov, J. K., Clausen, B. S., Topsøe, H., & Besenbacher, F. (2004) · Journal of Catalysis · doi:10.1016/j.jcat.2003.09.015 · Cited by 438
Fronzi, M., Piccinin, S., Delley, B., Traversa, E., & Stampfl, C. (2009) · Physical Chemistry Chemical Physics · doi:10.1039/b901831j · Cited by 264
Metadata
- Authors
- Wang, X.-G., Chaka, A., & Scheffler, M.
- Venue
- Physical Review Letters
- Publisher
- American Physical Society (APS)
- Published
- 2000-04-17
- Volume
- 84
- Issue
- 16
- Pages
- 3650-3653
- ISSN
- 0031-9007 (ISSN-L)
- 1079-7114
- OpenAlex
- W1535813129
- Cited by
- 495
- References
- 2
- FWCI
- 14.70
- Type
- journal article
- Language
- en
- Open access
- green
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- Wang, X.-G., Chaka, A., & Scheffler, M. (2000). Effect of the Environment onα−Al2O3(0001) Surface Structures. Physical Review Letters. https://doi.org/10.1103/physrevlett.84.3650
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