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Issue 21, 2010
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Near sulfur L-edge X-ray absorption spectra of methanethiol in isolation and adsorbed on a Au(111) surface: a theoretical study using the four-component static exchange approximation

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Abstract

The relativistic four-component static exchange approach for calculation of near-edge X-ray absorption spectra has been reviewed. Application of the method is made to the Au(111) interface and the adsorption of methanethiol by a study of the near sulfur L-edge spectrum. The binding energies of the sulfur 2p1/2 and 2p3/2 sublevels in methanethiol are determined to be split by 1.2 eV due to spin–orbit coupling, and the binding energy of the 2p3/2 shell is lowered from 169.2 eV for the isolated system to 167.4 and 166.7–166.8 eV for methanethiol in mono- and di-coordinated adsorption sites, respectively (with reference to vacuum). In the near L-edge X-ray absorption fine structure spectrum only the σ*(S–C) peak at 166 eV remains intact by surface adsorption, whereas transitions of predominantly Rydberg character are largely quenched in the surface spectra. The σ*(S–H) peak of methanethiol is replaced by low-lying, isolated, σ*(S–Au) peak(s), where the number of peaks in the latter category and their splittings are characteristic of the local bonding situation of the sulfur.

Graphical abstract: Near sulfur L-edge X-ray absorption spectra of methanethiol in isolation and adsorbed on a Au(111) surface: a theoretical study using the four-component static exchange approximation

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Publication details

The article was received on 10 Dec 2009, accepted on 19 Mar 2010 and first published on 28 Apr 2010


Article type: Paper
DOI: 10.1039/B926109E
Citation: Phys. Chem. Chem. Phys., 2010,12, 5596-5604
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    Near sulfur L-edge X-ray absorption spectra of methanethiol in isolation and adsorbed on a Au(111) surface: a theoretical study using the four-component static exchange approximation

    S. Villaume, U. Ekström, H. Ottosson and P. Norman, Phys. Chem. Chem. Phys., 2010, 12, 5596
    DOI: 10.1039/B926109E

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