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
Chalmers, Teknisk fysik, Kemisk fysik
Journal of Physical Chemistry C
1932-7447 (ISSN) 1932-7455 (eISSN)
Vol. 114 32 13571-13576Styrkeområden
Nanovetenskap och nanoteknik
Materialvetenskap
Fundament
Grundläggande vetenskaper
Infrastruktur
C3SE (Chalmers Centre for Computational Science and Engineering)
Ämneskategorier (SSIF 2011)
Kemi
DOI
10.1021/jp1045436