Molecular Dynamics Simulations of Carbon-Supported Ni Clusters Using the Reax Reactive Force Field

Abstract

Molecular dynamics simulations have been performed using a Reax force field for C/H/Ni systems to study the structural changes of an Ni100 cluster adsorbed on a carbon platelet. Three different edges of a carbon platelet are considered. We find a complete restructuring of the initial structure of the Ni100 clusters adsorbed on the armchair and zigzag edges. Nonetheless, the mean Ni−Ni bond length hardly changes. Several preferential sites on each of the graphite edges are identified. Diffusion of the entire cluster is found both for adsorption on the basal plane and for binding to a hydrogen terminated graphite edge.