Theoretical study of structure and segregation in 38-atom Ag-Au nanoalloys
Theoretical Chemistry, School of Chemistry, University of Birmingham, Edgbaston, Birmingham, UK
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 Genova, via Dodecaneso 33, I, 16146 Genova, Italy
Corresponding author: a email@example.com
Published online: 24 May 2007
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
© EDP Sciences, Società Italiana di Fisica, Springer-Verlag, 2007