Determination of the structure of ordered adsorbed layers by analysis of LEED spectra

Abstract

Recent work on the structure of ordered overlayers of chalcogens on nickel is reviewed, and discussed as a convincing example of the use of LEED intensity spectra for surface structure determination. Guidelines are suggested for successful application of LEED to surface structure, and the special suitability of the muffin-tin potential for the LEED calculation is brought out. The model of the complex crystal potential used for the calculation, and the systematic determination of the four parameters of the model from the data for clean Ni are described. The application to chalcogen overlayers is illustrated by the case of c(2 × 2)S and c(2 × 2)O on Ni(001) surfaces, and the correspondence between experiment and theory is exhibited for the intensity versus energy spectra of 1 2 1 2 beams. The correspondence is close and detailed; the complex shapes of broad features are reproduced and the average of the magnitude of the deviation between peaks in measured and calculated spectra is less than 2 eV, whereas the accidental correspondence of two spectra is shown to fluctuate around 4 eV. The observed values of the bond lengths of O, S, Se, Te on Ni are shown to be plausible on the basis of the covalent radii and the expected deviations from them. Results for other surfaces and other structures are tabulated. In all cases but one [O/Ni(110)] the chalcogen occupies sites that the next layer of Ni atoms would use. © 1975.