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• W2004155622 abstract "We have calculated the sulphur $1s$ near-edge x-ray absorption fine structure (NEXAFS) spectra of ${mathrm{SO}}_{3}$ molecule and ${mathrm{SO}}_{3}$ adsorbed on Cu(111) in terms of the multiple-scattering cluster (MSC) and DV-$mathrm{X}ensuremath{alpha}$ methods. The cause of the resonances in the NEXAFS spectra has been revealed. MSC calculation shows that the ${mathrm{SO}}_{3}$ molecule plane is distorted after being adsorbed on Cu(111) surface with ${C}_{3v}$ axis perpendicular to the surface. The S $({mathrm{SO}}_{3})$ atom is adsorbed on atop site while the three O $({mathrm{SO}}_{3})$ atoms located on the right in the vicinity of fcc hollow site. The adsorption height is $2.2 mathrm{AA{}}$ and the S-O bond length is $1.74 mathrm{AA{}}.$ These results are broadly in agreement with those of the x-ray standing waves analysis." @default.
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• W2004155622 date "2002-06-28" @default.
• W2004155622 modified "2023-10-16" @default.
• W2004155622 title "Multiple-scattering and DV-<mml:math xmlns:mml=http://www.w3.org/1998/Math/MathML display=inline><mml:mi mathvariant=normal>X</mml:mi><mml:mi>α</mml:mi></mml:math>theoretical analyses for near-edge x-ray absorption fine structure of<mml:math xmlns:mml=http://www.w3.org/1998/Math/MathML display=inline><mml:mrow><mml:msub><mml:mrow><mml:mi mathvariant=normal>SO</mml:mi></mml:mrow><mml:mrow><mml:mn>3</mml:mn></mml:mrow></mml:msub></mml:mrow><mml:mo>/</mml:mo><mml:mi mathvariant=normal…" @default.
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• W2004155622 doi "https://doi.org/10.1103/physrevb.66.045403" @default.
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