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The European Physical Journal D

, Volume 43, Issue 1–3, pp 53–56 | Cite as

Theoretical study of structure and segregation in 38-atom Ag-Au nanoalloys

  • B. C. Curley
  • G. Rossi
  • R. Ferrando
  • R. L. JohnstonEmail author
Structure and Thermodynamics of Free Clusters

Abstract.

Ag–Au bimetallic “nanoalloy” clusters with 38 atoms have been studied using a Gupta many-body potential combined with a genetic algorithm search technique. Clear changes in structure are observed as a function of Ag/Au composition and there is a clear tendency for surface segregation of the Ag atoms. Cluster stability is found to increase with increasing number of Au-Au and Ag-Au bonds and the segregation has been rationalised in terms of bonds strengths and elemental surface energies.

PACS.

61.46.Bc Clusters 71.20.Be Transition metals and alloys 

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Copyright information

© EDP Sciences/Società Italiana di Fisica/Springer-Verlag 2007

Authors and Affiliations

  • B. C. Curley
    • 1
  • G. Rossi
    • 2
  • R. Ferrando
    • 2
  • R. L. Johnston
    • 1
    Email author
  1. 1.Theoretical Chemistry, School of Chemistry, University of BirminghamBirminghamUK
  2. 2.Istituto Nazionale per la Fisica della Materia (INFM) and Istituto dei Materiali per l'Elettronica ed il Magnetismo/Consiglio Nazionale delle Ricerche (IMEM/CNR), Dipartimento di Fisica dell'Università di GenovaGenovaItaly

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