Photoemission core-level shifts reveal the thiolate-Au(111) interface
2010 (English)In: Physical Review B. Condensed Matter and Materials Physics, ISSN 1098-0121, E-ISSN 1550-235X, Vol. 82, 085416- p.Article in journal (Refereed) Published
The nature of the thiolate/Au(111) interface is a long-standing puzzle. It has been suggested that thiolates drive surface reconstruction, however, a consensus regarding the adsorption configuration is missing. Herein, the density-functional theory is used to evaluate surface core-level shifts (SCLSs) for methyl thiolates on Au(111) assuming a representative set of different surface reconstructions. The SCLSs are found to provide sensitive fingerprints of the anchoring configuration, and it is only thiolate adsorption in the form of MeS-Au-SMe complexes that can be reconciled with experimental data.
Place, publisher, year, edition, pages
2010. Vol. 82, 085416- p.
IdentifiersURN: urn:nbn:se:su:diva-47115DOI: 10.1103/PhysRevB.82.085416OAI: oai:DiVA.org:su-47115DiVA: diva2:373037
FunderSwedish Research Council, 621-2009-3604