Multiple-scattering and DV-(formula presented) theoretical analyses for near-edge x-ray absorption fine structure of (formula presented)

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

doi:10.1103/PhysRevB.66.045403

Multiple-scattering and DV-(formula presented) theoretical analyses for near-edge x-ray absorption fine structure of (formula presented)

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 (formula presented) near-edge x-ray absorption fine structure (NEXAFS) spectra of (formula presented) molecule and (formula presented) adsorbed on Cu(111) in terms of the multiple-scattering cluster (MSC) and DV-(formula presented) methods. The cause of the resonances in the NEXAFS spectra has been revealed. MSC calculation shows that the (formula presented) molecule plane is distorted after being adsorbed on Cu(111) surface with (formula presented) axis perpendicular to the surface. The S (formula presented) atom is adsorbed on atop site while the three O (formula presented) atoms located on the right in the vicinity of fcc hollow site. The adsorption height is (formula presented) and the S-O bond length is (formula presented) These results are broadly in agreement with those of the x-ray standing waves analysis.

Original language	English
Pages (from-to)	1-9
Number of pages	9
Journal	Physical Review B - Condensed Matter and Materials Physics
Volume	66
Issue number	4
DOIs	https://doi.org/10.1103/PhysRevB.66.045403
State	Published - 2002

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title = "Multiple-scattering and DV-(formula presented) theoretical analyses for near-edge x-ray absorption fine structure of (formula presented)",

abstract = "We have calculated the sulphur (formula presented) near-edge x-ray absorption fine structure (NEXAFS) spectra of (formula presented) molecule and (formula presented) adsorbed on Cu(111) in terms of the multiple-scattering cluster (MSC) and DV-(formula presented) methods. The cause of the resonances in the NEXAFS spectra has been revealed. MSC calculation shows that the (formula presented) molecule plane is distorted after being adsorbed on Cu(111) surface with (formula presented) axis perpendicular to the surface. The S (formula presented) atom is adsorbed on atop site while the three O (formula presented) atoms located on the right in the vicinity of fcc hollow site. The adsorption height is (formula presented) and the S-O bond length is (formula presented) These results are broadly in agreement with those of the x-ray standing waves analysis.",

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doi = "10.1103/PhysRevB.66.045403",

language = "English",

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journal = "Physical Review B - Condensed Matter and Materials Physics",

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T1 - Multiple-scattering and DV-(formula presented) theoretical analyses for near-edge x-ray absorption fine structure of (formula presented)

AU - Cao, S.

AU - Tang, J. C.

AU - Zhu, P.

AU - Wang, L.

AU - Shen, S. L.

PY - 2002

Y1 - 2002

N2 - We have calculated the sulphur (formula presented) near-edge x-ray absorption fine structure (NEXAFS) spectra of (formula presented) molecule and (formula presented) adsorbed on Cu(111) in terms of the multiple-scattering cluster (MSC) and DV-(formula presented) methods. The cause of the resonances in the NEXAFS spectra has been revealed. MSC calculation shows that the (formula presented) molecule plane is distorted after being adsorbed on Cu(111) surface with (formula presented) axis perpendicular to the surface. The S (formula presented) atom is adsorbed on atop site while the three O (formula presented) atoms located on the right in the vicinity of fcc hollow site. The adsorption height is (formula presented) and the S-O bond length is (formula presented) These results are broadly in agreement with those of the x-ray standing waves analysis.

AB - We have calculated the sulphur (formula presented) near-edge x-ray absorption fine structure (NEXAFS) spectra of (formula presented) molecule and (formula presented) adsorbed on Cu(111) in terms of the multiple-scattering cluster (MSC) and DV-(formula presented) methods. The cause of the resonances in the NEXAFS spectra has been revealed. MSC calculation shows that the (formula presented) molecule plane is distorted after being adsorbed on Cu(111) surface with (formula presented) axis perpendicular to the surface. The S (formula presented) atom is adsorbed on atop site while the three O (formula presented) atoms located on the right in the vicinity of fcc hollow site. The adsorption height is (formula presented) and the S-O bond length is (formula presented) These results are broadly in agreement with those of the x-ray standing waves analysis.

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U2 - 10.1103/PhysRevB.66.045403

DO - 10.1103/PhysRevB.66.045403

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JO - Physical Review B - Condensed Matter and Materials Physics

JF - Physical Review B - Condensed Matter and Materials Physics

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Multiple-scattering and DV-(formula presented) theoretical analyses for near-edge x-ray absorption fine structure of (formula presented)

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