Onset of double helical structure in small-sized homoleptic gold thiolate clusters

Nan Shao, Yong Pei, Yi Gao, Xiao Cheng Zeng

Research output: Contribution to journalArticlepeer-review

36 Scopus citations


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 languageEnglish (US)
Pages (from-to)629-632
Number of pages4
JournalJournal of Physical Chemistry A
Issue number4
StatePublished - Jan 29 2009

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry


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