Relaxation of the clean, Cu- and H-covered Ru(0001) surface

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Abstract

We have obtained and analyzed LEED-IV data for a cleaned Ru(001) surface and Ru(0001) covered with one monolayer of Cu. The analysis implies a 2.1% contraction of the first interlayer spacing of the cleaned surface. For Cu/Ru(0001), counter-intuitively, the first Ru interlayer spacing is found to contract by an additional 0.7%. Linearized augmented plane wave (LAPW) calculations suggest that this surprising result can be attributed to H contamination of the reference "cleaned" surface. For (1 × 1) clean, Cu- and Hcovered Ru(0001) slabs, the LAPW predicts 4.0%, 3.5% and 1.5% contractions, respectively, of the outermost Ru-layer separation. The agreement of these predictions with the LEED results is reasonably close if the experimental "cleaned" surface is identified with the H-covered slab of the calculations. © 1994.

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Feibelman, P. J., Houston, J. E., Davis, H. L., & O’Neill, D. G. (1994). Relaxation of the clean, Cu- and H-covered Ru(0001) surface. Surface Science, 302(1–2), 81–92. https://doi.org/10.1016/0039-6028(94)91099-5

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