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 (KCK)

Chalmers, Teknisk fysik, Kemisk fysik

Journal of Physical Chemistry C

1932-7447 (ISSN) 1932-7455 (eISSN)

Vol. 114 38 15973-15978

Styrkeområden

Nanovetenskap och nanoteknik

Materialvetenskap

Ämneskategorier

Fysik

Kemi

Fundament

Grundläggande vetenskaper

Infrastruktur

C3SE (Chalmers Centre for Computational Science and Engineering)

DOI

10.1021/jp100278p

Mer information

Skapat

2017-10-08