Hollow polyhedral structures in small gold-sulfide clusters

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

Research output: Contribution to journalArticle

22 Citations (Scopus)

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.

Original languageEnglish (US)
Pages (from-to)1441-1449
Number of pages9
JournalACS Nano
Volume5
Issue number2
DOIs
StatePublished - Feb 22 2011

Fingerprint

Sulfides
Prisms
Gold
Anions
Mass spectrometry
sulfides
hollow
Negative ions
polyhedrons
Ions
gold
Experiments
tetrahedrons
prisms
mass spectroscopy
anions
ions

Keywords

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

ASJC Scopus subject areas

  • Materials Science(all)
  • Engineering(all)
  • Physics and Astronomy(all)

Cite this

Hollow polyhedral structures in small gold-sulfide clusters. / Pei, Yong; Shao, Nan; Li, Hui; Jiang, De En; Zeng, Xiao C.

In: ACS Nano, Vol. 5, No. 2, 22.02.2011, p. 1441-1449.

Research output: Contribution to journalArticle

Pei, Y, Shao, N, Li, H, Jiang, DE & Zeng, XC 2011, 'Hollow polyhedral structures in small gold-sulfide clusters', ACS Nano, vol. 5, no. 2, pp. 1441-1449. https://doi.org/10.1021/nn103217z
Pei, Yong ; Shao, Nan ; Li, Hui ; Jiang, De En ; Zeng, Xiao C. / Hollow polyhedral structures in small gold-sulfide clusters. In: ACS Nano. 2011 ; Vol. 5, No. 2. pp. 1441-1449.
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