Abstract
The theoretical analysis for sulfur K-edge near-edge X-ray adsorption fine structure of SO2 adsorbed on Ag(110) at half monolayer has been performed by using the multiple-scattering cluster method. The resonance located between π* and σ* is proved to arise from transitions into an antibonding orbital induced by the interaction between SO2 and the substrate and its unclear polarisation dependence is found to be caused by the slight tilt of SO2 molecular plane away from the surface normal. Compared to gas phase SO2, the O–S intramolecular bond length is elongated by 0.17±0.03 A and the OSO bond angle is reduced by 15°±5° after adsorption. It is concluded that SO2 is adsorbed on Ag(110) with the S atom sitting in a hollow site and the two O atoms being in asymmetric geometry, that the adsorption height is 1.8±0.1 A and that the molecular plane rotates about 52° from the [001] azimuth and tilts slightly away from the surface normal.
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