We have calculated the sulphur 1s near edge X-ray absorption fine structure (NEXAFS) spectra of SO2 adsorbed on Pd (111) in terms of the Multiple-Scattering Cluster (MSC) method. The origin of the resonances in the NE...We have calculated the sulphur 1s near edge X-ray absorption fine structure (NEXAFS) spectra of SO2 adsorbed on Pd (111) in terms of the Multiple-Scattering Cluster (MSC) method. The origin of the resonances in the NEXAFS spectra has been revealed. By the MSC calculation and a (DV)-Xα study we have for the first time identified two weak features existing in S K-edge NEXAFS of SO2/Pd(111) system, which are attributed to the interaction between the adsorbate and the substrate. Moreover, MSC calculation together with the reliability factor (R-factor) analysis are employed to determine the local adsorption structures. These results are broadly in agreement with those of Fourier-transform analysis of the surface extended X-ray absorption fine structure (SEXAFS).展开更多
基金The authors acknowledge the support of the National Natural Science Foundation of China.
文摘We have calculated the sulphur 1s near edge X-ray absorption fine structure (NEXAFS) spectra of SO2 adsorbed on Pd (111) in terms of the Multiple-Scattering Cluster (MSC) method. The origin of the resonances in the NEXAFS spectra has been revealed. By the MSC calculation and a (DV)-Xα study we have for the first time identified two weak features existing in S K-edge NEXAFS of SO2/Pd(111) system, which are attributed to the interaction between the adsorbate and the substrate. Moreover, MSC calculation together with the reliability factor (R-factor) analysis are employed to determine the local adsorption structures. These results are broadly in agreement with those of Fourier-transform analysis of the surface extended X-ray absorption fine structure (SEXAFS).
