Multiple-scattering determination to the local adsorption geometry of SO2/Pd(111)

S. Cao; J. C. Tang; P. Zhu; L. Wang; S. L. Shen

Multiple-scattering determination to the local adsorption geometry of SO₂/Pd(111)

S. Cao, J. C. Tang, P. Zhu, L. Wang, S. L. Shen

Research output: Contribution to journal › Article › peer-review

Abstract

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).

Original language	English
Pages (from-to)	81-86
Number of pages	6
Journal	Acta Metallurgica Sinica (English Letters)
Volume	15
Issue number	1
State	Published - Feb 2002

Keywords

DV-Xα method
Multiple-scattering cluster
Near edge X-ray absorption fine structure
SO/Pd(111)

Cite this

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title = "Multiple-scattering determination to the local adsorption geometry of SO2/Pd(111)",

abstract = "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).",

keywords = "DV-Xα method, Multiple-scattering cluster, Near edge X-ray absorption fine structure, SO/Pd(111)",

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T1 - Multiple-scattering determination to the local adsorption geometry of SO2/Pd(111)

AU - Cao, S.

AU - Tang, J. C.

AU - Zhu, P.

AU - Wang, L.

AU - Shen, S. L.

PY - 2002/2

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N2 - 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).

AB - 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).

KW - DV-Xα method

KW - Multiple-scattering cluster

KW - Near edge X-ray absorption fine structure

KW - SO/Pd(111)

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M3 - Article

AN - SCOPUS:0036485977

SN - 1006-7191

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JO - Acta Metallurgica Sinica (English Letters)

JF - Acta Metallurgica Sinica (English Letters)

IS - 1

ER -

Multiple-scattering determination to the local adsorption geometry of SO₂/Pd(111)

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