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

Research output: Journal Publications and Reviews (RGC: 21, 22, 62)21_Publication in refereed journalpeer-review

40 Scopus Citations
View graph of relations

Author(s)

  • Bastian Schaefer
  • Rhitankar Pal
  • Navneet S. Khetrapal
  • Maximilian Amsler
  • Ali Sadeghi
  • Volker Blum
  • Stefan Goedecker
  • Lai-Sheng Wang

Detail(s)

Original languageEnglish
Pages (from-to)7413-7422
Journal / PublicationACS Nano
Volume8
Issue number7
Publication statusPublished - 22 Jul 2014
Externally publishedYes

Abstract

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. © 2014 American Chemical Society.

Research Area(s)

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

Bibliographic Note

Publication details (e.g. title, author(s), publication statuses and dates) are captured on an “AS IS” and “AS AVAILABLE” basis at the time of record harvesting from the data source. Suggestions for further amendments or supplementary information can be sent to lbscholars@cityu.edu.hk.

Citation Format(s)

Isomerism and structural fluxionality in the Au26 and Au 26 - nanoclusters. / Schaefer, Bastian; Pal, Rhitankar; Khetrapal, Navneet S. et al.
In: ACS Nano, Vol. 8, No. 7, 22.07.2014, p. 7413-7422.

Research output: Journal Publications and Reviews (RGC: 21, 22, 62)21_Publication in refereed journalpeer-review