Photoemission core-level shifts reveal the thiolate-Au(111) interface

Journal Article · Sun Aug 15 00:00:00 EDT 2010 · Physical Review. B, Condensed Matter and Materials Physics

DOI:https://doi.org/10.1103/PHYSREVB.82.085416· OSTI ID:21421404

Groenbeck, Henrik ^[1]; Odelius, Michael ^[2]

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1. Competence Centre for Catalysis and Department of Applied Physics, Chalmers University of Technology, SE-412 96 Goeteborg (Sweden)
2. Fysikum, AlbaNova University Center, Stockholm University, SE-106 91 Stockholm (Sweden)

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.

• OSTI ID: 21421404
• Journal Information: Physical Review. B, Condensed Matter and Materials Physics, Vol. 82, Issue 8; Other Information: DOI: 10.1103/PhysRevB.82.085416; (c) 2010 The American Physical Society; ISSN 1098-0121
• Country of Publication: United States
• Language: English

Related Subjects

75 CONDENSED MATTER PHYSICS
SUPERCONDUCTIVITY AND SUPERFLUIDITY
ADSORPTION
CONFIGURATION
DENSITY FUNCTIONAL METHOD
GOLD
INTERFACES
LAYERS
PHOTOEMISSION
SURFACES
CALCULATION METHODS
ELEMENTS
EMISSION
METALS
SECONDARY EMISSION
SORPTION
TRANSITION ELEMENTS
VARIATIONAL METHODS