Eur. Phys. J. D (2012) 66: 282
https://doi.org/10.1140/epjd/e2012-20691-6

Regular Article

Structure, dynamic and energetic of mixed transition metal clusters

A computational study of mixed clusters of silver and nickel

¹ Department of Chemistry, University of Ruhuna, Matara, Sri Lanka
² Department of Chemistry, University of Maine, ME 04469-5706 Orono, USA

^a e-mail: jinasena2002@yahoo.com

Received: 30 November 2011
Received in final form: 30 March 2012
Published online: 20 November 2012

Abstract

Classical molecular dynamics simulation (MD) with Sutton-Chen potential has been used to generate the minimum energy and to study the thermodynamic and dynamic properties of mixed transition metal cluster motifs of Ag_nNi_(13−n) for n ≤ 13. Literature results of thirteen particle clusters of neat silver and nickel atoms were first reproduced before the successive replacement of the silver atom by nickel. Calculation was repeated for both silver-centred and nickel-centred clusters. It was found that the nickel-centred clusters were more stable than the silver-centred clusters. Heat capacities and hence the melting points of silver and nickel-centred clusters were determined by using the Histogram method. Species-centric order parameters developed by Hewage and Amar were used to understand the dynamic behaviour in the transition of silver-centred clusters to more stable nickel-centred clusters. This species-centric order parameter calculation further confirmed the stability of nickel-centred clusters over those of silver-centred species.