Theoretical Characterization of Cyclic Thiolated Copper, Silver, and Gold Clusters
Journal article, 2010
Density functional theory calculations are used to study structural, electronic, and vibrational properties of cyclic (MeSM)(x) clusters where MeS is methylthiolate and M is copper, silver, or gold. The clusters show a flexible bond motif where monocyclic rings, catenanes, and helix structures compete in energy. In the investigated series, the copper-sulfur bond is found to be the strongest metal-sulfur bond, followed by gold-sulfur and silver-sulfur. Analysis of the bond character reveals that Cu-S is the most polar bond, whereas Au-S is mainly of covalent type. Vibrational analysis shows characteristic metal-sulfur stretch vibrations for each noble metal.
protected au-25
complexes
nanotechnology
chemistry
crystal-structure
molecules
nanoparticles
self-assembled monolayers
attraction
au(111)
Author
K. A. Kacprzak
University of Jyväskylä
O. Lopez-Acevedo
University of Jyväskylä
H. Hakkinen
University of Jyväskylä
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 32 13571-13576Areas of Advance
Nanoscience and Nanotechnology
Materials Science
Roots
Basic sciences
Infrastructure
C3SE (Chalmers Centre for Computational Science and Engineering)
Subject Categories
Chemical Sciences
DOI
10.1021/jp1045436