Force field for copper clusters and nanoparticles.
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.
Zhou
Chenggang
C
Institute of Theoretical Chemistry and Computational Materials Science, China University of Geosciences, Wuhan 430074, China.
Wu
Jinping
J
Chen
Liang
L
Wang
Yang
Y
Cheng
Hansong
H
Forrey
Robert C
RC
D003198:Computer Simulation; D003300:Copper / Q000737:chemistry*; D053768:Metal Nanoparticles / Q000737:chemistry*; D008956:Models, Chemical
D003300:Copper