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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
Linköping University, Sweden.ORCID iD: 0000-0002-1191-4954
2010 (English)In: Physical Chemistry, Chemical Physics - PCCP, ISSN 1463-9076, E-ISSN 1463-9084, Vol. 12, no 21, 5596-5601 p.Article in journal (Refereed) Published
Abstract [en]

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 2p 1/2 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.

Place, publisher, year, edition, pages
Royal Society of Chemistry, 2010. Vol. 12, no 21, 5596-5601 p.
Keyword [en]
Self-Assembled Monolayers, Density-Functional Theory, Correlated Molecular Calculations, Total-Energy Calculations, Gaussian-Basis Sets, Wave Basis-Set, Adsorption Site, Gold Surfaces, K-Edge, Thiol
National Category
Theoretical Chemistry
URN: urn:nbn:se:kth:diva-198755DOI: 10.1039/b926109eISI: 000277926500010PubMedID: 20428572ScopusID: 2-s2.0-77952906716OAI: diva2:1059056

QC 20161222

Available from: 2016-12-22 Created: 2016-12-21 Last updated: 2016-12-22Bibliographically approved

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