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

In: High Performance Computing in Science and Engineering’ 04

Author

Listed:
  • M. Moseler

    (Freiburg Materials Research Center
    Fraunhofer-Institute for Mechanics of Materials)

  • H. Häkkinen

    (University of Jyväskylä, Department of Physics and NanoScience Center)

  • B. v. Issendorff

    (University of Freiburg, Faculty of Physics)

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.

Suggested Citation

  • M. Moseler & H. Häkkinen & B. v. Issendorff, 2005. "Ab Initio Simulation of Clusters: Relativistic Effects in Structure and Bonding of Noble Metal Nanoparticles," Springer Books, in: Egon Krause & Willi Jäger & Michael Resch (ed.), High Performance Computing in Science and Engineering’ 04, pages 95-105, Springer.
    • Handle: RePEc:spr:sprchp:978-3-540-26589-4_11
    DOI: 10.1007/3-540-26589-9_11
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