Multiple-scattering and DV-Xα theoretical determination of the local structure of SO2/Pd(111)

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

doi:10.1088/0953-8984/14/12/303

Multiple-scattering and DV-X_α theoretical determination of the local structure of SO₂/Pd(111)

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

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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-X_α 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-X_α 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.

Original language	English
Pages (from-to)	3099-3113
Number of pages	15
Journal	Journal of Physics Condensed Matter
Volume	14
Issue number	12
DOIs	https://doi.org/10.1088/0953-8984/14/12/303
State	Published - Apr 1 2002

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title = "Multiple-scattering and DV-Xα theoretical determination of the local structure of SO2/Pd(111)",

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.",

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T1 - Multiple-scattering and DV-Xα theoretical determination of the local structure of SO2/Pd(111)

AU - Cao, Song

AU - Tang, J. C.

AU - Wang, L.

AU - Zhu, P.

AU - Shen, S. L.

PY - 2002/4/1

Y1 - 2002/4/1

N2 - 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.

AB - 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.

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U2 - 10.1088/0953-8984/14/12/303

DO - 10.1088/0953-8984/14/12/303

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SN - 0953-8984

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JO - Journal of Physics Condensed Matter

JF - Journal of Physics Condensed Matter

IS - 12

ER -

Multiple-scattering and DV-X_α theoretical determination of the local structure of SO₂/Pd(111)

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