title: Size-dependent structural evolution and chemical reactivity of gold clusters.
abstract: Ground-state structures and other experimentally relevant isomers of Au(15) (-) to Au(24) (-) clusters are determined through joint first-principles density functional theory and photoelectron spectroscopy measurements. Subsequent calculations of molecular O(2) adsorption to the optimal cluster structures reveal a size-dependent reactivity pattern that agrees well with earlier experiments. A detailed analysis 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 skeleton, whose geometric structure is strongly influenced by the directional bonding associated with the highly localized "d-band" electrons.
authors.affiliation: School of Physics, Georgia Institute of Technology, Atlanta, Georgia 30332-0430, USA.
authors.forename: Bokwon
authors.initials: B
authors.lastname: Yoon
authors.forename: Pekka
authors.initials: P
authors.lastname: Koskinen
authors.forename: Bernd
authors.initials: B
authors.lastname: Huber
authors.forename: Oleg
authors.initials: O
authors.lastname: Kostko
authors.forename: Bernd
authors.initials: B
authors.lastname: von Issendorff
authors.forename: Hannu
authors.initials: H
authors.lastname: Häkkinen
authors.forename: Michael
authors.initials: M
authors.lastname: Moseler
authors.forename: Uzi
authors.initials: U
authors.lastname: Landman