Multiple-scatting cluster studies of SO2 adsorbed on Ag(110)

The multiple-scattering cluster method (MSC) has been used to study theoret ically the sulphur K-edge NEXAFS of SO2 adsorbed on the Ag (110) at 1/2 cov erage. It is shown that SO2 is adsorbed on the Ag (110) with S atom sitting in the hollow site and two O atoms being in an asymmetric geometry,the mol ecular plane is rotated from the (1 (1) over bar 0) by approximately 52 deg rees and tited slightly towards the substrate. Compared to the case of the gas phase SO2,the O-S intramolecular bond length is elngated by (0.014 +/- 0.006)nm and the OSO bond angle is reduced by 15 degrees + 5 degrees after adsorption. The resonance located between pi* and sigma* is proved to be in duced by the interaction between SO2 and substrate.