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

  • Feibelman P
  • Houston J
  • Davis H
 et al. 
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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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  • Peter J. Feibelman

  • J. E. Houston

  • H. L. Davis

  • D. G. O'Neill

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