Eur. Phys. J. D (2013) 67: 34
https://doi.org/10.1140/epjd/e2012-30601-7

Regular Article

A density functional global optimisation study of neutral 8-atom Cu-Ag and Cu-Au clusters^*

School of Chemistry, University of Birmingham, Edgbaston, Birmingham, UK

^a e-mail: cjh085@bham.ac.uk

Received: 28 September 2012
Received in final form: 4 December 2012
Published online: 6 March 2013

Abstract

The effect of doping on the energetics and dimensionality of eight atom coinage metal subnanometre particles is fully resolved using a genetic algorithm in tandem with on the fly density functional theory calculations to determine the global minima (GM) for Cu_nAg_(8−n) and Cu_nAu_(8−n) clusters. Comparisons are made to previous ab initio work on mono- and bimetallic clusters, with excellent agreement found. Charge transfer and geometric arguments are considered to rationalise the stability of the particular permutational isomers found. An interesting transition between three dimensional and two dimensional GM structures is observed for copper-gold clusters, which is sharper and appears earlier in the doping series than is known for gold-silver particles.