Thiolate Induced Reconstruction of Au(111) and Cu(111) Investigated by Density Functional Theory Calculations
Journal article, 2010
The density functional theory is used to explore structural properties of alkyl-thiolate (RS) monolayers on Au(111) and Cu(111). RS adsorption drives pronounced, albeit qualitatively different, reconstruction of both surfaces. On Au(111), the stable structure comprises RS-Au-RS complexes with RS in atop positions, whereas a pseudo-(100) phase is favored for Cu(111) with a majority of the RS radicals in 4-fold hollow positions. The difference is attributed to a more covalent character of the RS-metal interaction for Au, together with a lower energetic penalty to form surface adatoms.
organosulfur compounds
c(4 x-2)
protected au-25
scanning-tunneling-microscopy
nanoparticle
generalized
structure
gradient approximation
crystal-structure
induced substrate reconstruction
electron-diffraction
self-assembled monolayers
gold
Author
Henrik Grönbeck
Competence Centre for Catalysis (KCK)
Chalmers, Applied Physics, Chemical Physics
Journal of Physical Chemistry C
1932-7447 (ISSN) 1932-7455 (eISSN)
Vol. 114 38 15973-15978Areas of Advance
Nanoscience and Nanotechnology
Materials Science
Subject Categories (SSIF 2011)
Physical Sciences
Chemical Sciences
Roots
Basic sciences
Infrastructure
C3SE (Chalmers Centre for Computational Science and Engineering)
DOI
10.1021/jp100278p