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- W2065548073 abstract "We have calculated the sulfur 1s near-edge x-ray absorption fine-structure (NEXAFS) spectra of SO2 adsorbed on Pd(111) in terms of the multiple-scattering cluster and self-consistent field DV-Xα method. The physical origin of the resonances in the NEXAFS spectra has been unveiled. By the multiple-scattering calculation we have for the first time identified two weak features appearing in S K-shell NEXAFS of SO2/Pd(111), which locate near the π* and σ* resonances respectively. Meanwhile, a self-consistent DV-Xα cluster calculation has been performed to confirm the above conclusion. Our calculation results for the local structure of SO2/Pd(111) are broadly in agreement with those of Fourier-transform analysis of the surface-extended x-ray absorption fine structure." @default.
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- W2065548073 date "2002-03-15" @default.
- W2065548073 modified "2023-09-26" @default.
- W2065548073 title "Multiple-scattering and DV-X<sub>α</sub>theoretical determination of the local structure of SO<sub>2</sub>/Pd(111)" @default.
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- W2065548073 doi "https://doi.org/10.1088/0953-8984/14/12/303" @default.
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