Multiple-scattering and DV-Xα theoretical analyses for near-edge x-ray absorption fine structure of SO3/Cu(111)

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

doi:10.1103/PhysRevB.66.045403

Multiple-scattering and DV-Xα theoretical analyses for near-edge x-ray absorption fine structure of SO₃/Cu(111)

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

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Abstract

We have calculated the sulphur 1s near-edge x-ray absorption fine structure (NEXAFS) spectra of SO₃ molecule and SO₃ adsorbed on Cu(111) in terms of the multiple-scattering cluster (MSC) and DV-Xα methods. The cause of the resonances in the NEXAFS spectra has been revealed. MSC calculation shows that the SO₃ molecule plane is distorted after being adsorbed on Cu(111) surface with C_3v axis perpendicular to the surface. The S (SO₃) atom is adsorbed on atop site while the three O (SO₃) atoms located on the right in the vicinity of fcc hollow site. The adsorption height is 2.2 Å and the S-O bond length is 1.74 Å. These results are broadly in agreement with those of the x-ray standing waves analysis.

Original language	English
Article number	045403
Pages (from-to)	454031-454039
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 - Jul 15 2002

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title = "Multiple-scattering and DV-Xα theoretical analyses for near-edge x-ray absorption fine structure of SO3/Cu(111)",

abstract = "We have calculated the sulphur 1s near-edge x-ray absorption fine structure (NEXAFS) spectra of SO3 molecule and SO3 adsorbed on Cu(111) in terms of the multiple-scattering cluster (MSC) and DV-Xα methods. The cause of the resonances in the NEXAFS spectra has been revealed. MSC calculation shows that the SO3 molecule plane is distorted after being adsorbed on Cu(111) surface with C3v axis perpendicular to the surface. The S (SO3) atom is adsorbed on atop site while the three O (SO3) atoms located on the right in the vicinity of fcc hollow site. The adsorption height is 2.2 {\AA} and the S-O bond length is 1.74 {\AA}. These results are broadly in agreement with those of the x-ray standing waves analysis.",

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T1 - Multiple-scattering and DV-Xα theoretical analyses for near-edge x-ray absorption fine structure of SO3/Cu(111)

AU - Cao, S.

AU - Tang, J. C.

AU - Zhu, P.

AU - Wang, L.

AU - Shen, S. L.

PY - 2002/7/15

Y1 - 2002/7/15

N2 - We have calculated the sulphur 1s near-edge x-ray absorption fine structure (NEXAFS) spectra of SO3 molecule and SO3 adsorbed on Cu(111) in terms of the multiple-scattering cluster (MSC) and DV-Xα methods. The cause of the resonances in the NEXAFS spectra has been revealed. MSC calculation shows that the SO3 molecule plane is distorted after being adsorbed on Cu(111) surface with C3v axis perpendicular to the surface. The S (SO3) atom is adsorbed on atop site while the three O (SO3) atoms located on the right in the vicinity of fcc hollow site. The adsorption height is 2.2 Å and the S-O bond length is 1.74 Å. These results are broadly in agreement with those of the x-ray standing waves analysis.

AB - We have calculated the sulphur 1s near-edge x-ray absorption fine structure (NEXAFS) spectra of SO3 molecule and SO3 adsorbed on Cu(111) in terms of the multiple-scattering cluster (MSC) and DV-Xα methods. The cause of the resonances in the NEXAFS spectra has been revealed. MSC calculation shows that the SO3 molecule plane is distorted after being adsorbed on Cu(111) surface with C3v axis perpendicular to the surface. The S (SO3) atom is adsorbed on atop site while the three O (SO3) atoms located on the right in the vicinity of fcc hollow site. The adsorption height is 2.2 Å and the S-O bond length is 1.74 Å. 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

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Multiple-scattering and DV-Xα theoretical analyses for near-edge x-ray absorption fine structure of SO₃/Cu(111)

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