Yoon, B.B.YoonKoskinen, P.P.KoskinenHuber, B.B.HuberKostko, O.O.KostkoIssendorff, B. vonB. vonIssendorffHäkkinen, H.H.HäkkinenMoseler, M.M.MoselerLandman, U.U.Landman2022-03-032022-03-032007https://publica.fraunhofer.de/handle/publica/21267110.1002/cphc.200600524Ground-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.ensize-dependent clusterchemical reactivitydensity functional calculationgoldphotoelectron spectroscopystructure elucidation620541journal article