Abstract
Low-lying isomers of homoleptic gold thiolate clusters (AuSR) N (N = 6-12) are studied by using a globalminimum search method. Besides previously known zigzag crown structures for (AuSR) N (N = 6-12) and catenane structures for (AuSR) N (N = 10, 12), onset of a new structural family of double helical structures in small-sized gold thiolate clusters and the separate-ring structures in larger clusters is revealed. At N = 6-9, the double helical structures are predicted to be the global minima. The onset of double helical structures suggests a new folding way for flexible gold thiolate clusters. The simulated UV-vis spectra and XRD patterns for all low-lying clusters are ready to compare with future experiments. © 2009 American Chemical Society.
| Original language | English |
|---|---|
| Pages (from-to) | 629-632 |
| Journal | The Journal of Physical Chemistry A |
| Volume | 113 |
| Issue number | 4 |
| DOIs | |
| Publication status | Published - 29 Jan 2009 |
| Externally published | Yes |
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