Eur. Phys. J. D 43, 53-56 (2007)
https://doi.org/10.1140/epjd/e2007-00091-y

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

¹ 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 r.l.johnston@bham.ac.uk

Received: 24 July 2006
Published online: 24 May 2007

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.