Structural Evolution of Gold Clusters Aun- (n = 21-25) Revisited

Navneet Singh Khetrapal, Satya S. Bulusu, Xiao Cheng Zeng

Research output: Contribution to journalArticle

9 Scopus citations


We performed a combined theoretical and experimental photoelectron spectroscopy study of the structural evolution of gold anion clusters Aun- in the size range n = 21-25, a special size range for gold anion clusters where extensive structural changes from the pyramidal structure at Au20- toward the core-shell structure at Au26- were expected to occur. Density functional theory calculations with inclusion of spin-orbit effects were employed to produce the simulated spectra for the selected low-energy isomers obtained from basin-hopping global minimum search. The comparison of these simulated spectra with reasonably well-resolved experimental photoelectron spectra resulted in the identification of the low-lying structures of the gold clusters. The fused-planar and hollow-tubular structures are found dominant in this special size range. The highly stable tetrahedral Au20 unit (viewed as the fragment of face-centered cubic (FCC) bulk gold) was found intact only in the minor isomer at n = 21, whereas hollow-tubular structures were found prevalent in the n = 22-25 range. At n = 25, the dominant structure is a hollow-tubular one with two of gold pyramids fused together, but not a core-shell one as previously believed.

Original languageEnglish (US)
Pages (from-to)2466-2474
Number of pages9
JournalJournal of Physical Chemistry A
Issue number12
StatePublished - Mar 30 2017

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry

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