Determination of structure and electronic properties of free, supported and ligand protected metal clusters by density functional theory

Large scale density functional calculations are employed to determine the nuclear and electronic structure of I) sodium cluster anions Na? in the size range n = 20 ? 40, II) the nonamer palladium cluster on a thin magnesia film supported by silver: Pd9 /MgO(001)/Ag(001) and III) the doped thiol protected gold tetracosamer cluster: XAu24 (SR)18 with X=Pd, Ag and Cd. Photoelectron spectra of gasphase clusters are used as structural and electronic fingerprints to verify that in I) the correct structures are found. As support and prediction for future experiments STM images of the supported palladium cluster and the electronic density of states of the ligand protected gold-alloy cluster are analyzed.