MULTIPLE-SCATTERING DETERMINATION TO THE LOCAL ADSORPTION GEOMETRY OF SO2/Pd(111)
来源期刊：Acta Metallurgica Sinica2002年第1期
论文作者：S.L.Shen P.Zhu J.C.Tang S.Cao L.Wang
Key words：multiple-scattering cltster. near edge X-ray absorption fine structure; SO2 /Pd(111). D V-Xα method;
Abstract: We have calculated the sulphur 1s near edge X-roy absorption fine structure (NEX-AFS) 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 re-xealed. By the MSC calculation and a (DV)-Xα study we have for the first time iden-tiffed two weak features existing in S K-edge NEXAFS of SO2/Pd(111) system, whichare attributed to the interaction between the adsorbate and the substrate. Moreover,MSC calculation together with the reliability factor (R-.factor) analysis are employedto determine the local adsorption structures. These results are broadly in agreementwith those of Fourier-transform analysis of the surface extended X-ray absorption finestructure (SEXAFS).
S.L.Shen1，P.Zhu1，J.C.Tang1，S.Cao1，L.Wang1
(1.Department of Physics and State Key laboratory for Silicon Material, Zhejiang University, Hangzhou 310027, China)
Abstract:We have calculated the sulphur 1s near edge X-roy absorption fine structure (NEX-AFS) 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 re-xealed. By the MSC calculation and a (DV)-Xα study we have for the first time iden-tiffed two weak features existing in S K-edge NEXAFS of SO2/Pd(111) system, whichare attributed to the interaction between the adsorbate and the substrate. Moreover,MSC calculation together with the reliability factor (R-.factor) analysis are employedto determine the local adsorption structures. These results are broadly in agreementwith those of Fourier-transform analysis of the surface extended X-ray absorption finestructure (SEXAFS).
Key words:multiple-scattering cltster. near edge X-ray absorption fine structure; SO2 /Pd(111). D V-Xα method;
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