Metastable precursors during the oxidation of the Ru(0001) surface
Abstract
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.
Keywords
Cite
@article{arxiv.cond-mat/0109491,
title = {Metastable precursors during the oxidation of the Ru(0001) surface},
author = {Karsten Reuter and M. Veronica Ganduglia-Pirovano and Catherine Stampfl and Matthias Scheffler},
journal= {arXiv preprint arXiv:cond-mat/0109491},
year = {2009}
}
Comments
11 pages including 9 figures. Submitted to Phys. Rev. B. Related publications can be found at http://www.fhi-berlin.mpg.de/th/paper.html