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  4. Size-Dependent Structural Evolution and Chemical Reactivity of Gold Clusters
 
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2007
Journal Article
Titel

Size-Dependent Structural Evolution and Chemical Reactivity of Gold Clusters

Abstract
Ground-state structures and other experimentally relevant isomers of Au15 - to A u24 - clusters are determined through joint first-principles density functional theory and photoelectron spectroscopy measurements. Subsequent calculations of m olecular O2 adsorption to the optimal cluster structures reveal a size-dependent reactivity pattern that agrees well with earlier experiments. A detailed analys is of the underlying electronic structure shows that the chemical reactivity of the gold cluster anions can be elucidated in terms of a partial-jellium picture, where delocalized electrons occupying electronic shells move over the ionic ske leton, whose geometric structureis strongly influenced by the directional bondin g associated with the highly localized d-band electrons.
Author(s)
Yoon, B.
Koskinen, P.
Huber, B.
Kostko, O.
Issendorff, B. von
Häkkinen, H.
Moseler, M.
Landman, U.
Zeitschrift
ChemPhysChem
Thumbnail Image
DOI
10.1002/cphc.200600524
Language
English
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Fraunhofer-Institut für Werkstoffmechanik IWM
Tags
  • size-dependent cluste...

  • chemical reactivity

  • density functional ca...

  • gold

  • photoelectron spectro...

  • structure elucidation...

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