Isomerism and structural fluxionality in the Au26 and Au 26 - nanoclusters

Bastian Schaefer, Rhitankar Pal, Navneet S. Khetrapal, Maximilian Amsler, Ali Sadeghi, Volker Blum, Xiao Cheng Zeng, Stefan Goedecker, Lai Sheng Wang

Research output: Contribution to journalArticlepeer-review

33 Scopus citations


Using the minima hopping global optimization method at the density functional level, we found low-energy nanostructures for neutral Au26 and its anion. The local-density and a generalized gradient approximation of the exchange-correlation functional predict different nanoscale motifs. We found a vast number of isomers within a small energy range above the respective putative global minima with each method. Photoelectron spectroscopy of Au26 - under different experimental conditions revealed definitive evidence of the presence of multiple isomers, consistent with the theoretical predictions. Comparison between the experimental and simulated photoelectron spectra suggests that the photoelectron spectra of Au26- contain a mixture of three isomers, all of which are low-symmetry core-shell-type nanoclusters with a single internal Au atom. We present a disconnectivity graph for Au26- that has been computed completely at the density functional level. The transition states used to build this disconnectivity graph are complete enough to predict Au26- to have a possible fluxional shell, which facilitates the understanding of its catalytic activity.

Original languageEnglish (US)
Pages (from-to)7413-7422
Number of pages10
JournalACS Nano
Issue number7
StatePublished - Jul 22 2014


  • BigDFT
  • density functional theory
  • gold nanoclusters
  • minima hopping
  • photoelectron spectroscopy

ASJC Scopus subject areas

  • Materials Science(all)
  • Engineering(all)
  • Physics and Astronomy(all)

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