Structural transitions from pyramidal to fused planar to tubular to core/shell compact in gold clusters: Aun- (n = 21-25)

Satya Bulusu, Xi Li, Lai Sheng Wang, Xiao Cheng Zeng

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We report a joint theoretical and experimental study of low-lying structures and structural transitions of gold cluster anions Aun - in the size range of n = 21-25. Well-resolved photoelectron spectra are used to compare with density functional theory calculations and to identify the low-lying structures of the gold cluster anions. Due to the high stability of the tetrahedral Au20, the pyramid-based structures are found to be competitive for n = 21-23. In addition to the pyramid-based structures, global-minimum searches also reveal two other generic structural types of low-lying clusters in the size range of n = 21-24, namely, the fused-planar and the hollow-tubular structures. At n = 24, the pyramid-based structures are no longer competitive and the hollow-tubular structures dominate the low-lying population. At n = 25, a structural transition from hollow-tubular to core/shell compact structure is observed.

Original languageEnglish (US)
Pages (from-to)4190-4198
Number of pages9
JournalJournal of Physical Chemistry C
Issue number11
StatePublished - Mar 22 2007


ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Energy(all)
  • Physical and Theoretical Chemistry
  • Surfaces, Coatings and Films

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