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 15973-15978

Areas of Advance

Nanoscience and Nanotechnology (2010-2017)

Materials Science

Subject Categories

Physical Sciences

Chemical Sciences

Roots

Basic sciences

Infrastructure

C3SE (Chalmers Centre for Computational Science and Engineering)

DOI

10.1021/jp100278p

More information

Created

10/8/2017