Metastable precursors during the oxidation of the Ru(0001) surface

Details Metastable precursors during the oxidation of the Ru(0001) surface Metastable precursors during the oxidation of the Ru(0001) surface

2001-09-26

arxiv.org/abs/cond-mat/0109491v1

Phys. Rev. B 65, 165403 (2002).

Physics

Condensed Matter

Materials Science

11 pages including 9 figures. Submitted to Phys. Rev. B. Related publications can be found at http://www.fhi-berlin.mpg.de/th/

Scientific paper

10.1103/PhysRevB.65.165403

Using density-functional theory, we predict that the oxidation of the Ru(0001) surface proceeds via the accumulation of sub-surface oxygen in two-dimensional islands between the first and second substrate layer. 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 RuO_2(110) 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.

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