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

: Walter, M.; Moseler, M.

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Münster, G. ; John von Neumann-Institut für Computing -NIC-, Jülich:
NIC Symposium 2010. Proceedings : 24 - 25 February 2010 Jülich, Germany
Jülich: Forschungszentrum Jülich, 2010 (Schriften des Forschungszentrums Jülich, IAS Series 3)
ISBN: 978-3-89336-606-4
ISSN: 1868-8489
John von Neumann Institut für Computing (NIC-Symposium) <5, 2010, Jülich>
Conference Paper, Electronic Publication
Fraunhofer IWM ()
density functional theory; metal clusters; sodium; gold; STM

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.