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
24699950 (ISSN) 24699969 (eISSN)
Vol. 82 8Areas of Advance
Nanoscience and Nanotechnology
Materials Science
Subject Categories
Physical Sciences
Roots
Basic sciences
Infrastructure
C3SE (Chalmers Centre for Computational Science and Engineering)
DOI
10.1103/PhysRevB.82.085416