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Structure and thermal stability of gold nanoclusters: The Au38 case

  • I. L. Garzón
  • K. Michaelian
  • M. R. Beltrán
  • A. Posada-Amarillas
  • P. Ordejón
  • E. Artacho
  • D. Sánchez-Portal
  • J. M. Soler
Conference paper

Abstract

Gold nanoclusters with disordered and ordered structures are obtained as the lowest-energy configurations of the cluster potential energy surface (PES) by unconstrained dynamical and genetic/symbiotic optimization methods using an n-body Gupta potential and first-principle calculations [Phys. Rev. Lett. 81, 1600 (1998)]. In this paper, we report the distribution of lowest-energy minima which characterize the PES of the Au38 cluster, and a comparison of structural and thermal stability properties among several representative isomers is presented. Coexistence among different cluster isomeric structures is observed at temperatures around 250 K. The structure factor calculated from the most stable (lowest-energy) amorphous-like cluster configuration is in better agreement with the X-ray powder-diffraction experimental measurements than those calculated from ordered structures.

PACS

36.40.−c Atomic and Molecular Clusters 36.40.Cg Electronic Properties of Clusters 61.46.+w Clusters, Nanoparticles and Nanocrystalline Materials 

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Copyright information

© Springer-Verlag Italia 1999

Authors and Affiliations

  • I. L. Garzón
    • 1
  • K. Michaelian
    • 1
  • M. R. Beltrán
    • 2
  • A. Posada-Amarillas
    • 3
  • P. Ordejón
    • 4
  • E. Artacho
    • 5
  • D. Sánchez-Portal
    • 5
  • J. M. Soler
    • 5
  1. 1.Inistituto de FísicaUniversidad Nacional Autónoma de MéxicoMéxicoMéxico
  2. 2.Instituto de Investigaciones en MaterialesUniversidad Nacional Autónoma de MéxicoMéxicoMéxico
  3. 3.Centro de Investigación en FísicaUniversidad de SonoraHermosilloMéxico
  4. 4.Departamento de FísicaUniversidad de OviedoOviedoSpain
  5. 5.Departamento de Física de la Materia Condensada C-IIIUniversidad Autónoma de MadridMadridSpain

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