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

Research output: Journal Publications and Reviews (RGC: 21, 22, 62)21_Publication in refereed journalpeer-review

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Detail(s)

Original languageEnglish
Pages (from-to)629-632
Journal / PublicationJournal of Physical Chemistry A
Volume113
Issue number4
Publication statusPublished - 29 Jan 2009
Externally publishedYes

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.

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Citation Format(s)

Onset of double helical structure in small-sized homoleptic gold thiolate clusters. / Shao, Nan; Pei, Yong; Gao, Yi et al.

In: Journal of Physical Chemistry A, Vol. 113, No. 4, 29.01.2009, p. 629-632.

Research output: Journal Publications and Reviews (RGC: 21, 22, 62)21_Publication in refereed journalpeer-review