Theoretical Characterization of Cyclic Thiolated Copper, Silver, and Gold Clusters

Katarzyna A. Kacprzak, Olga Lopez-Acevedo, Hannu Hakkinen, Henrik Gronbeck*

*Corresponding author for this work

Research output: Contribution to journalArticleScientificpeer-review

Abstract

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.

Original languageEnglish
Pages (from-to)13571-13576
Number of pages6
JournalJournal of Physical Chemistry C
Volume114
Issue number32
DOIs
Publication statusPublished - 19 Aug 2010
MoE publication typeA1 Journal article-refereed

Keywords

  • SELF-ASSEMBLED MONOLAYERS
  • CRYSTAL-STRUCTURE
  • PROTECTED AU-25
  • COMPLEXES
  • NANOPARTICLES
  • CHEMISTRY
  • NANOTECHNOLOGY
  • ATTRACTION
  • MOLECULES
  • AU(111)

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