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Size-Dependent Structural Evolution and Chemical Reactivity of Gold Clusters

: Yoon, B.; Koskinen, P.; Huber, B.; Kostko, O.; Issendorff, B. von; Häkkinen, H.; Moseler, M.; Landman, U.


ChemPhysChem 8 (2007), Nr.1, S.157-161
ISSN: 1439-4235
ISSN: 1439-7641
Fraunhofer IWM ()
size-dependent cluster; chemical reactivity; density functional calculation; gold; photoelectron spectroscopy; structure elucidation

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.