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Theoretical Characterization of Cyclic Thiolated Gold Clusters.

The density functional theory is used to explore structural, energetic, vibrational, and optical properties of thiolated gold clusters (MeSAu) with x = 2-12. Clusters up to (MeSAu) adopt Au—S ring conformations, and crownilke structures are formed for larger sizes. The clusters are essentially polym...

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Published in:Journal of the American Chemical Society Vol. 128; no. 31; pp. 10268 - 10276
Main Authors: Grönbeck, Henrik, Walter, Michael, Hàkkinen, Hannu
Format: Article
Published: American Chemical Society 8/9/2006
Subjects:
Density functionals
Microclusters
Ligands (Chemistry)
Tetramers (Oligomers)
Benzene
Ligand binding (Biochemistry)
Online Access:View this record in EBSCOhost