Thiolate Induced Reconstruction of Au(111) and Cu(111) Investigated by Density Functional Theory Calculations
Artikel i vetenskaplig tidskrift, 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
Författare
Henrik Grönbeck
Kompetenscentrum katalys
Chalmers, Teknisk fysik, Kemisk fysik
Journal of Physical Chemistry C
1932-7447 (ISSN) 1932-7455 (eISSN)
Vol. 114 38 15973-15978Styrkeområden
Nanovetenskap och nanoteknik
Materialvetenskap
Ämneskategorier
Fysik
Kemi
Fundament
Grundläggande vetenskaper
Infrastruktur
C3SE (Chalmers Centre for Computational Science and Engineering)
DOI
10.1021/jp100278p