Hollow polyhedral structures in small gold-sulfide clusters

Yong Pei; Nan Shao; Hui Li; De-En Jiang; Xiao Cheng Zeng

doi:10.1021/nn103217z

Hollow polyhedral structures in small gold-sulfide clusters

Yong Pei, Nan Shao, Hui Li, De-En Jiang, Xiao Cheng Zeng

Research output: Journal Publications and Reviews › RGC 21 - Publication in refereed journal › peer-review

33 Citations (Scopus)

Abstract

Using ab initio methods, we investigate the structural evolution of a family of gold-sulfide cluster anions (Au_mS_n^-). We show that this family of clusters exhibits simple size-evolution rules and novel hollow polyhedron structures. The highly stable Au_mS _n^- species such as Au₆S₄ ^-, Au₉S₅^-, Au₉S ₆^-, Au₁₀S₆^-, Au ₁₁S₆^-, Au₁₂S₈ ^-, and Au₁₃S₈^- detected in the recent ion mobility mass spectrometry experiment of Au₂₅(SCH ₂CH₂Ph)₁₈ (Angel et al. ACS Nano2010, 4, 4691) are found to possess either quasi-tetrahedron, pyramidal, quasi-triangular prism, or quasi-cuboctahedron structures. The formation of these polyhedron structures are attributed to the high stability of the S-Au-S structural unit. A unique "edge-to-face" growth mechanism is proposed to understand the structural evolution of the small Au_mS_n^- cluster. A 3:2 ratio rule of Au/S is suggested for the formation of a hollow polyhedron structure among small-sized Au_mS_n clusters. © 2011 American Chemical Society.

Original language	English
Pages (from-to)	1441-1449
Journal	ACS Nano
Volume	5
Issue number	2
DOIs	https://doi.org/10.1021/nn103217z
Publication status	Published - 22 Feb 2011
Externally published	Yes

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Publication details (e.g. title, author(s), publication statuses and dates) are captured on an “AS IS” and “AS AVAILABLE” basis at the time of record harvesting from the data source. Suggestions for further amendments or supplementary information can be sent to [email protected].

Research Keywords

ab initio methods
basin-hopping
edge-to-face evolution mechanism
global minima
gold-sulfide cluster anions (AumSn-)
hollow polyhedron structures

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abstract = "Using ab initio methods, we investigate the structural evolution of a family of gold-sulfide cluster anions (AumSn-). We show that this family of clusters exhibits simple size-evolution rules and novel hollow polyhedron structures. The highly stable AumS n- species such as Au6S4 -, Au9S5-, Au9S 6-, Au10S6-, Au 11S6-, Au12S8 -, and Au13S8- detected in the recent ion mobility mass spectrometry experiment of Au25(SCH 2CH2Ph)18 (Angel et al. ACS Nano2010, 4, 4691) are found to possess either quasi-tetrahedron, pyramidal, quasi-triangular prism, or quasi-cuboctahedron structures. The formation of these polyhedron structures are attributed to the high stability of the S-Au-S structural unit. A unique {"}edge-to-face{"} growth mechanism is proposed to understand the structural evolution of the small AumSn- cluster. A 3:2 ratio rule of Au/S is suggested for the formation of a hollow polyhedron structure among small-sized AumSn clusters. {\textcopyright} 2011 American Chemical Society.",

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AU - Zeng, Xiao Cheng

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N2 - Using ab initio methods, we investigate the structural evolution of a family of gold-sulfide cluster anions (AumSn-). We show that this family of clusters exhibits simple size-evolution rules and novel hollow polyhedron structures. The highly stable AumS n- species such as Au6S4 -, Au9S5-, Au9S 6-, Au10S6-, Au 11S6-, Au12S8 -, and Au13S8- detected in the recent ion mobility mass spectrometry experiment of Au25(SCH 2CH2Ph)18 (Angel et al. ACS Nano2010, 4, 4691) are found to possess either quasi-tetrahedron, pyramidal, quasi-triangular prism, or quasi-cuboctahedron structures. The formation of these polyhedron structures are attributed to the high stability of the S-Au-S structural unit. A unique "edge-to-face" growth mechanism is proposed to understand the structural evolution of the small AumSn- cluster. A 3:2 ratio rule of Au/S is suggested for the formation of a hollow polyhedron structure among small-sized AumSn clusters. © 2011 American Chemical Society.

AB - Using ab initio methods, we investigate the structural evolution of a family of gold-sulfide cluster anions (AumSn-). We show that this family of clusters exhibits simple size-evolution rules and novel hollow polyhedron structures. The highly stable AumS n- species such as Au6S4 -, Au9S5-, Au9S 6-, Au10S6-, Au 11S6-, Au12S8 -, and Au13S8- detected in the recent ion mobility mass spectrometry experiment of Au25(SCH 2CH2Ph)18 (Angel et al. ACS Nano2010, 4, 4691) are found to possess either quasi-tetrahedron, pyramidal, quasi-triangular prism, or quasi-cuboctahedron structures. The formation of these polyhedron structures are attributed to the high stability of the S-Au-S structural unit. A unique "edge-to-face" growth mechanism is proposed to understand the structural evolution of the small AumSn- cluster. A 3:2 ratio rule of Au/S is suggested for the formation of a hollow polyhedron structure among small-sized AumSn clusters. © 2011 American Chemical Society.

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KW - global minima

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Hollow polyhedral structures in small gold-sulfide clusters

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Research Keywords

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