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

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

doi:10.1021/jp810447k

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

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

Chemistry

Research output: Contribution to journal › Article › peer-review

38 Scopus citations

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.

Original language	English (US)
Pages (from-to)	629-632
Number of pages	4
Journal	Journal of Physical Chemistry A
Volume	113
Issue number	4
DOIs	https://doi.org/10.1021/jp810447k
State	Published - Jan 29 2009

ASJC Scopus subject areas

Physical and Theoretical Chemistry

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10.1021/jp810447k

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title = "Onset of double helical structure in small-sized homoleptic gold thiolate clusters",

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.",

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AU - Shao, Nan

AU - Pei, Yong

AU - Gao, Yi

AU - Zeng, Xiao Cheng

PY - 2009/1/29

Y1 - 2009/1/29

N2 - 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.

AB - 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.

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

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