An atomic force field for simulating copper clusters and nanoparticles is developed. More than 2000 cluster configurations of varying size and shape are used to constrain the parametrization of the copper force field. Binding energies for these training clusters were computed using density functional theory. Extensive testing shows that the copper force field is fast and reliable for near-equilibrium structures of clusters, ranging from only a few atoms to large nanoparticles that approach bulk structure. Nonequilibrium dissociation and compression structures that are included, in the training set are also well described by the force field. Implications for molecular dynamics simulations and extensions to other metallic and covalent systems are discussed.
All Science Journal Classification (ASJC) codes
- Computational Mathematics