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.
|Original language||English (US)|
|Number of pages||4|
|Journal||Journal of Physical Chemistry A|
|State||Published - Jan 29 2009|
ASJC Scopus subject areas
- Physical and Theoretical Chemistry