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Journal Article

Atomic geometry of steps on metal-oxide single crystals


Shaikhutdinov,  Shamil K.
Chemical Physics, Fritz Haber Institute, Max Planck Society;

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Henrich, V. E., & Shaikhutdinov, S. K. (2005). Atomic geometry of steps on metal-oxide single crystals. Surface Science, 574(2-3), 306-316. doi:10.1016/j.susc.2004.10.047.

Cite as: https://hdl.handle.net/11858/00-001M-0000-0011-09BF-F
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 Fe3O4(111) 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.