Metastable precursors during the oxidation of the Ru(0001) surface
- 3 April 2002
- journal article
- Published by American Physical Society (APS) in Physical Review B
- Vol. 65 (16), 165403
- https://doi.org/10.1103/physrevb.65.165403
Abstract
Using density-functional theory, we predict that the oxidation of the Ru(0001) surface proceeds via the accumulation of subsurface oxygen in two-dimensional islands between the first and second substrate layers. This leads locally to a decoupling of an O-Ru-O trilayer from the underlying metal. Continued oxidation results in the formation and stacking of more of these trilayers, which unfold into the rutile structure once a critical film thickness is exceeded. Along this oxidation pathway, we identify various metastable configurations. These are found to be rather close in energy, indicating a likely lively dynamics between them at elevated temperatures, which will affect the surface chemical and mechanical properties of the material.
Keywords
This publication has 21 references indexed in Scilit:
- Surface core-level shifts of clean and oxygen-covered Ru(0001)Physical Review B, 2001
- Improving the efficiency of FP-LAPW calculationsComputer Physics Communications, 2000
- Characterization of oxygen phases created during oxidation of Ru(0001)The Journal of Chemical Physics, 2000
- Oxygen adsorbed on oxidized Ru(0001)Physical Review B, 1999
- Ab initiostructural predictions for ultrathin aluminum oxide films on metallic substratesPhysical Review B, 1999
- Structural and electronic properties of chemisorbed oxygen on Rh(111)Physical Review B, 1999
- Formation of subsurface oxygen at Ru(0001)The Journal of Chemical Physics, 1999
- CO Oxidation Reaction over Oxygen-Rich Ru(0001) SurfacesThe Journal of Physical Chemistry B, 1997
- Structure and Stability of a High-CoverageOxygen Phase on Ru(0001)Physical Review Letters, 1996
- Force calculation and atomic-structure optimization for the full-potential linearized augmented plane-wave code WIENComputer Physics Communications, 1996