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The structure of the Au(111)/methylthiolate interface: new insights from near-edge x-ray absorption spectroscopy and x-ray standing waves.
Stockholms universitet, Naturvetenskapliga fakulteten, Fysikum.ORCID-id: 0000-0002-7023-2486
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2009 (engelsk)Inngår i: Journal of Chemical Physics, ISSN 0021-9606, E-ISSN 1089-7690, Vol. 130, nr 12, s. 124708-Artikkel i tidsskrift (Fagfellevurdert) Published
Abstract [en]

The local structure of the Au(111)(√3x√3)R30 degrees-methylthiolate surface phase has been investigated by S K-edge near-edge s-ray absorption fine structure (NEXAFS) both experimentally and theoretically and by experimental normal-incidence x-ray standing waves (NIXSW) at both the C and S atomic sites. NEXAFS shows not only excitation into the intramolecular σ*S-C resonance but also into a σ* S-Au orbital perpendicular to the surface, clearly identifying the local S headgroup site as atop a Au atom. Simulations show that it is not possible, however, to distinguish between the two possible adatom reconstruction models; a single thiolate species atop a hollow-site Au adatom or a dithiolate moiety comprising two thiolate species bonded to a bridge-bonded Au adatom. Within this dithiolate moiety a second σ* S-Au orbital that lies near parallel to the surface has a higher energy that overlaps that of the σ* S-C resonance. The new NIXSW data show the S-C bond to be tilted by 61 degrees relative to the surface normal, with a preferred azimuthal orientation in <211>, corresponding to the intermolecular nearest-neighbor directions. This azimuthal orientation is consistent with the thiolate being atop a hollow-site Au adatom, but not consistent with the originally proposed Au-adatom-dithiolate moiety. However, internal conformational changes within this species could, perhaps, render this model also consistent with the experimental data.

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2009. Vol. 130, nr 12, s. 124708-
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URN: urn:nbn:se:su:diva-32125DOI: 10.1063/1.3102095ISI: 000264775200075PubMedID: 19334873OAI: oai:DiVA.org:su-32125DiVA, id: diva2:279502
Tilgjengelig fra: 2009-12-03 Laget: 2009-12-03 Sist oppdatert: 2019-12-17bibliografisk kontrollert

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