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Journal Article

An efficient method for LEED crystallography


Kleinle,  G.
Fritz Haber Institute, Max Planck Society;


Ertl,  Gerhard
Physical Chemistry, Fritz Haber Institute, Max Planck Society;

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Kleinle, G., Moritz, W., & Ertl, G. (1990). An efficient method for LEED crystallography. Surface Science, 238(1-3), 119-131. doi:10.1016/0039-6028(90)90070-O.

Cite as: https://hdl.handle.net/21.11116/0000-0008-5308-2
Determination of periodic surface structures from analysis of LEED intensity data is usually based on the evaluation of continuous I/V-spectra for a large number of model structures for which all the structural parameters have to be refined simultaneously until the best agreement with the experimental data, as quantified by the minimum of R-factor, is achieved. It is demonstrated that analysis based on intensity data taken only at discrete energy intervals (of up to about 20 eV) leads to no loss in accuracy if compared with the evaluation of continuous I/V-spectra. The introduction of a novel RDE-factor permits in addition to replace the “grid search” technique by a “least-squares” optimisation scheme which enables automatic search of the R-factor minimum at considerably reduced computational efforts. The strength of this technique becomes particularly evident with more complex structures as is demonstrated for Ni(110)-(2 × 1)O and other systems.