title: Isomerism and structural fluxionality in the Au26 and Au26(-) nanoclusters.
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.
authors: Department of Physics, University of Basel , Klingelbergstrasse 82, CH-4056 Basel, Switzerland.
authors: Bastian
authors: B
authors: Schaefer
authors: Rhitankar
authors: R
authors: Pal
authors: Navneet S
authors: NS
authors: Khetrapal
authors: Maximilian
authors: M
authors: Amsler
authors: Ali
authors: A
authors: Sadeghi
authors: Volker
authors: V
authors: Blum
authors: Xiao Cheng
authors: XC
authors: Zeng
authors: Stefan
authors: S
authors: Goedecker
authors: Lai-Sheng
authors: LS
authors: Wang