Chemisorption-induced 2D-3D-2D structural transitions in gold heptamer: (CO)nAu7- (n = 1-4)

Rhitankar Pal, Wei Huang, Yi Lei Wang, Han Shi Hu, Satya Bulusu, Xiao Gen Xiong, Jun Li, Lai Sheng Wang, Xiao Cheng Zeng

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28 Scopus citations


CO chemisorption onto the Au7- cluster is investigated using photoelectron spectroscopy (PES) and ab initio calculations. It is found that CO binding can induce previously unreported 2D-3D-2D structural changes. The gold motif in the most stable structure of COAu7 - is an intermediate between the two known stable 2D isomers of Au7-. Two minor isomers are observed in the PES of (CO)2Au7-; one is due to an unprecedented 3D Au7- species with Cs symmetry. This 3D C s Au7 motif becomes a major isomer in (CO) 3Au7-. The most stable isomers of COAu 7- and (CO)2Au7- are planar with identical Au7 motifs; the stable planar isomers of (CO)3Au7- include not only the global-minimum structure of Au7- but also a planar hexagonal Au 7 motif. The PES spectrum of (CO)4Au7 - is markedly different, and its most stable structure consists of the global-minimum structure of Au7-, three terminal CO, and one bridging CO.

Original languageEnglish (US)
Pages (from-to)2288-2293
Number of pages6
JournalJournal of Physical Chemistry Letters
Issue number18
StatePublished - Sep 15 2011

ASJC Scopus subject areas

  • Materials Science(all)
  • Physical and Theoretical Chemistry

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