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 C Zeng

Research output: Contribution to journalArticle

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Abstract

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
Volume2
Issue number18
DOIs
StatePublished - Sep 15 2011

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Chemisorption
Gold
Isomers
chemisorption
isomers
gold
Photoelectron spectroscopy
photoelectron spectroscopy
symmetry

ASJC Scopus subject areas

  • Materials Science(all)
  • Physical and Theoretical Chemistry

Cite this

Chemisorption-induced 2D-3D-2D structural transitions in gold heptamer : (CO)nAu7- (n = 1-4). / Pal, Rhitankar; Huang, Wei; Wang, Yi Lei; Hu, Han Shi; Bulusu, Satya; Xiong, Xiao Gen; Li, Jun; Wang, Lai Sheng; Zeng, Xiao C.

In: Journal of Physical Chemistry Letters, Vol. 2, No. 18, 15.09.2011, p. 2288-2293.

Research output: Contribution to journalArticle

Pal, R, Huang, W, Wang, YL, Hu, HS, Bulusu, S, Xiong, XG, Li, J, Wang, LS & Zeng, XC 2011, 'Chemisorption-induced 2D-3D-2D structural transitions in gold heptamer: (CO)nAu7- (n = 1-4)', Journal of Physical Chemistry Letters, vol. 2, no. 18, pp. 2288-2293. https://doi.org/10.1021/jz201023q
Pal, Rhitankar ; Huang, Wei ; Wang, Yi Lei ; Hu, Han Shi ; Bulusu, Satya ; Xiong, Xiao Gen ; Li, Jun ; Wang, Lai Sheng ; Zeng, Xiao C. / Chemisorption-induced 2D-3D-2D structural transitions in gold heptamer : (CO)nAu7- (n = 1-4). In: Journal of Physical Chemistry Letters. 2011 ; Vol. 2, No. 18. pp. 2288-2293.
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