Journal
SURFACE SCIENCE
Volume 490, Issue 1-2, Pages 20-28Publisher
ELSEVIER SCIENCE BV
DOI: 10.1016/S0039-6028(01)01214-6
Keywords
density functional calculations; X-ray photoelectron spectroscopy; oxidation; surface structure; morphology; roughness and topography; ruthenium; oxygen; single crystal surfaces
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We present density-functional theory calculations of Ru 3d and O Is surface core-level shifts (SCLSs) at an oxygen-rich Ru(O 0 0 1) surface, namely for the 0(1 X 1)/Ru(O 0 0 1) chemisorption phase and for two surface terminations of fully oxidized RuO2(I 1 0). Including final-state effects, the computed SCLSs can be employed for the analysis of experimental X-ray photoelectron spectroscopy (XPS) data enabling a detailed study of the oxidation behaviour of the Ru(O 0 0 1) surface. We show that certain peaks can be used as a fingerprint for the existence of the various phases and propose that the long disputed satellite peak in RuO2(1 1 0) XPS data originates from a hitherto unaccounted surface termination. (C) 2001 Elsevier Science B.V. All rights reserved.
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