Abstract
The multiple-scattering cluster (MSC) method has been used to calculate the sulphur 1s near edge X-ray absorption fine structure of SO2 adsorbed on the Ni(111). The local adsorption structure of SO2/Ni(111) was determined by a direct comparison between MSC calculation and the experimental NEXAFS spectra. This study confirms the flat-lying structure and shows that the fcc three-fold hollow site is the most preferable adsorption site.It has been shown that the O—S intramolecular bond length is elongated by (0.007±0.002)nm,∠OSO bond angle is reduced by 10° after adsorption,and the adsorption heihgt is (0.20±0.02)nm.
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