The local adsorption structure of SO2/Ni(111): The multiple-scattering cluster studies

The multiple-scattering cluster (MSC) method has been used to calculate the sulphur ls near edge X-ray absorption fine structure of SO2 adsorbed on th e Ni(111) The local adsorption structure Of SO2/Ni(111) was determined by a direct comparison between MSC calculation and the experimental NEXAFS spec tra. This study confirms the flat-lying structure and shows that the fee th ree-fold hollow site is the most preferable adsorption site. It has been sh own that the O-S intramolecular bond length is elongated by (0.007 +/- 0.00 2) mn,< OSO bond angle is reduced by 10 degrees after adsorption, and the a dsorption heihgt is (0.20 +/- 0.02) nm.