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 13571-13576

Areas of Advance

Nanoscience and Nanotechnology (2010-2017)

Materials Science

Roots

Basic sciences

Infrastructure

C3SE (Chalmers Centre for Computational Science and Engineering)

Subject Categories

Chemical Sciences

DOI

10.1021/jp1045436

More information

Created

10/7/2017