Abstract
Full dynamical layer-doubling calculations have been made for comparison with precision LEED spectra for the clean W “001”-(l × 1) surface at approximately 470 K. Using 45 beams and 10 phase shifts, multi-layer spacing calculated spectra are critically compared with 12 experimental curves involving 5 different beams and 5 incidence angles. Both visual judgements and a semi-quantitative peak deviation/penalty evaluation yield the same result. A surface-bulk layer spacing of 1.51 ± 0.05 Å is concluded, a 4.4% contraction, in contrast to the most recent other determination of 1.40 ± 0.03 Å. This analysis re-emphasizes the need for a reliable and objective criterion for comparing observed and calculated LEED spectra, and corrects a potentially important input to the analysis of more complex systems. For example, at low temperatures (<370 K) the W “001” clean surface rearranges to a c(2 × 2) structure.
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