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  4. Determination of structure and electronic properties of free, supported and ligand protected metal clusters by density functional theory
 
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2010
Conference Paper
Title

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

Abstract
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.
Author(s)
Walter, M.
Moseler, M.
Mainwork
NIC Symposium 2010. Proceedings  
Conference
John von Neumann Institut für Computing (NIC-Symposium) 2010  
Link
Link
Language
English
Fraunhofer-Institut für Werkstoffmechanik IWM  
Keyword(s)
  • density functional theory

  • metal clusters

  • sodium

  • gold

  • STM

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