Photoemission core-level shifts reveal the thiolate-Au(111) interface
Journal article, 2010
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.
1st
principles
crystal-structure
gold nanoparticle
alkanethiols
methylthiolate
au(111) surface
structure
density-functional theory
adsorption
self-assembled monolayers
c(4 x-2)
Author
Henrik Grönbeck
Competence Centre for Catalysis (KCK)
Chalmers, Applied Physics, Chemical Physics
M. Odelius
Physical Review B - Condensed Matter and Materials Physics
10980121 (ISSN) 1550235x (eISSN)
Vol. 82 8Areas of Advance
Nanoscience and Nanotechnology
Materials Science
Subject Categories (SSIF 2011)
Physical Sciences
Roots
Basic sciences
Infrastructure
C3SE (-2020, Chalmers Centre for Computational Science and Engineering)
DOI
10.1103/PhysRevB.82.085416