Hollow polyhedral structures in small gold-sulfide clusters

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

Research output: Contribution to journalArticlepeer-review

27 Scopus citations


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
Issue number2
StatePublished - Feb 22 2011


  • 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)


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