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 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. (C) 2004 Elsevier B.V. All rights reserved.