Photoemission core-level shifts reveal the thiolate-Au(111) interface
Artikel i vetenskaplig tidskrift, 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)

Författare

Henrik Grönbeck

Kompetenscentrum katalys (KCK)

Chalmers, Teknisk fysik, Kemisk fysik

M. Odelius

Physical Review B - Condensed Matter and Materials Physics

1098-0121 (ISSN)

Vol. 82 8

Styrkeområden

Nanovetenskap och nanoteknik

Materialvetenskap

Ämneskategorier

Fysik

Fundament

Grundläggande vetenskaper

Infrastruktur

C3SE (Chalmers Centre for Computational Science and Engineering)

DOI

10.1103/PhysRevB.82.085416

Mer information

Skapat

2017-10-08