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The Hematite ( α- Fe2O3) (0001) Surface: Evidence for Domains of Distinct Chemistry
Open accessAbstract
Using spin-density functional theory we investigated various possible structures of the hematite (0001) surface. Depending on the ambient oxygen partial pressure, two geometries are found to be particularly stable under thermal equilibrium: one being terminated by iron and the other by oxygen. Both exhibit huge surface relaxations ( $\ensuremath{-}57%$ for the Fe and $\ensuremath{-}79%$ for the O termination) with important consequences for the surface electronic and magnetic properties. With scanning tunneling microscopy we observe two different surface terminations coexisting on single crystalline $\ensuremath{\alpha}$- ${\mathrm{Fe}}_{2}{\mathrm{O}}_{3}$ (0001) films, which were prepared in high oxygen pressures.
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CRC Handbook of Chemistry and Physics
(2014) · doi:10.1201/b17118 · Cited by 57,706
Full-potential, linearized augmented plane wave programs for crystalline systems
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
Cited by
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Diebold, U. (2003) · Surface Science Reports · doi:10.1016/s0167-5729(02)00100-0 · Cited by 7,944
Single-atom catalysis of CO oxidation using Pt1/FeOx
Qiao, B., Wang, A., Yang, X., Allard, L. F., Jiang, Z., Cui, Y., Liu, J., Li, J., & Zhang, T. (2011) · Nature Chemistry · doi:10.1038/nchem.1095 · Cited by 7,526
Composition, structure, and stability ofRuO2(110)as a function of oxygen pressure
Reuter, K., & Scheffler, M. (2001) · Physical Review B · doi:10.1103/physrevb.65.035406 · Cited by 2,109
Self-citationAb Initio Study of the H2–H2S/MoS2 Gas–Solid Interface: The Nature of the Catalytically Active Sites
Raybaud, P., Hafner, J., Kresse, G., Kasztelan, S., & Toulhoat, H. (2000) · Journal of Catalysis · doi:10.1006/jcat.1999.2698 · Cited by 413
Metadata
- Authors
- Wang, X.-G., Weiss, W., Shaikhutdinov, S., Ritter, M., Petersen, M., Wagner, F., Schlögl, R., & Scheffler, M.
- Venue
- Physical Review Letters
- Publisher
- American Physical Society (APS)
- Published
- 1998-08
- Volume
- 81
- Issue
- 5
- Pages
- 1038-1041
- ISSN
- 0031-9007 (ISSN-L)
- 1079-7114
- OpenAlex
- W2010117390
- Cited by
- 514
- References
- 2
- FWCI
- 24.85
- Type
- journal article
- Language
- en
- Open access
- green
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- Wang, X.-G., Weiss, W., Shaikhutdinov, S., Ritter, M., Petersen, M., Wagner, F., Schlögl, R., & Scheffler, M. (1998). The Hematite ( α- Fe2O3) (0001) Surface: Evidence for Domains of Distinct Chemistry. Physical Review Letters. https://doi.org/10.1103/physrevlett.81.1038
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Bibliographic data: Semantic Scholar, OpenAlex, Crossref.
Contains information from the Semantic Scholar Academic Graph Datasets, made available under the ODC Attribution License (ODC-BY 1.0).
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