Theoretical Characterization of Cyclic Thiolated Copper, Silver, and Gold Clusters
Artikel i vetenskaplig tidskrift, 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)

Författare

K. A. Kacprzak

Jyväskylän Yliopisto

O. Lopez-Acevedo

Jyväskylän Yliopisto

H. Hakkinen

Jyväskylän Yliopisto

Henrik Grönbeck

Kompetenscentrum katalys (KCK)

Chalmers, Teknisk fysik, Kemisk fysik

Journal of Physical Chemistry C

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

Vol. 114 32 13571-13576

Styrkeområden

Nanovetenskap och nanoteknik

Materialvetenskap

Fundament

Grundläggande vetenskaper

Infrastruktur

C3SE (Chalmers Centre for Computational Science and Engineering)

Ämneskategorier

Kemi

DOI

10.1021/jp1045436