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Ab Initio Simulation of Clusters: Relativistic Effects in Structure and Bonding of Noble Metal Nanoparticles

  • M. Moseler
  • H. Häkkinen
  • B. v. Issendorff
Conference paper

Abstract

Resolving the atomic and electronic structures of nanoclusters represents an important preliminary for their controlled use in future nanotechnologies. Here we show through the comparison of density-functional calculations with high-resolution photoelectron spectroscopy that 1.4 nm nanoparticles of silver (negatively charged clusters of 53 to 58 atoms) are icosahedral-based structures displaying a perfect icosahedral-induced electronic shell structure for Ag 55 and slightly perturbed shell structures for the neighboring cluster sizes. At variance, 55-atom gold clusters exhibit several isomeric structures of low symmetry, with a largely diminished electronic shell structure. This surprising qualitative difference is attributed to strong relativistic bonding effects in gold.

Keywords

Photoelectron Spectrum Gold Cluster Attached Atom Electronic Shell Structure Noble Metal Cluster 
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Copyright information

© Springer-Verlag Berlin Heidelberg 2005

Authors and Affiliations

  • M. Moseler
    • 1
    • 2
  • H. Häkkinen
    • 3
  • B. v. Issendorff
    • 4
  1. 1.Freiburg Materials Research CenterFreiburg
  2. 2.Fraunhofer-Institute for Mechanics of MaterialsFreiburg
  3. 3.Department of Physics and NanoScience CenterUniversity of JyväskyläFinland
  4. 4.Faculty of PhysicsUniversity of FreiburgFreiburg

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