Atomic geometry of steps on metal-oxide single crystals

The concepts of coordinative unsaturation and excess surface charge are used to predict which atomic geometries are likely to be most stable along step edges on metal-oxide single crystals. The specific case of steps on Fe 3O 4(1 1 1) is considered in detail, and two step structures are identified a...

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Bibliographic Details
Published in:Surface science 2005-01, Vol.574 (2), p.306-316
Main Authors: Henrich, Victor E., Shaikhutdinov, Shamil K.
Format: Article
Language:English
Subjects:
Condensed matter: electronic structure, electrical, magnetic, and optical properties
Condensed matter: structure, mechanical and thermal properties
Cross-disciplinary physics: materials science
rheology
Exact sciences and technology
Iron oxide
Physics
Stepped single crystal surfaces
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Summary:The concepts of coordinative unsaturation and excess surface charge are used to predict which atomic geometries are likely to be most stable along step edges on metal-oxide single crystals. The specific case of steps on Fe 3O 4(1 1 1) is considered in detail, and two step structures are identified as having the lowest coordinative unsaturation and excess charge/step unit cell. This approach to step stability should be applicable to other crystal structures having both ionic and covalent components to their interatomic bonding.
ISSN:0039-6028
1879-2758
DOI:10.1016/j.susc.2004.10.047