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

K. A. Kacprzak ; O. Lopez-Acevedo ; H. Hakkinen ; Henrik Grönbeck (Kompetenscentrum katalys (KCK) ; Institutionen för teknisk fysik, Kemisk fysik)
Journal of Physical Chemistry C (1932-7447). Vol. 114 (2010), 32, p. 13571-13576.
[Artikel, refereegranskad vetenskaplig]

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.

Nyckelord: self-assembled monolayers, crystal-structure, protected au-25, complexes, nanoparticles, chemistry, nanotechnology, attraction, molecules, au(111)



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Denna post skapades 2010-08-27. Senast ändrad 2012-06-17.
CPL Pubid: 125322

 

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Institutioner (Chalmers)

Kompetenscentrum katalys (KCK)
Institutionen för teknisk fysik, Kemisk fysik (1900-2015)

Ämnesområden

Materialvetenskap
Nanovetenskap och nanoteknik
Kemi

Chalmers infrastruktur

C3SE/SNIC (Chalmers Centre for Computational Science and Engineering)