Growth of Co isolated clusters in the gas phase: Experiment and molecular dynamics simulations

Abstract

The structures of cobalt clusters are investigated by simulations and experiments. The growth process of isolated clusters in gas phase is simulated by molecular dynamics, growing clusters atom by atom from a small seed up to the size of 600 atoms. Experimentally, clusters are generated by a laser ablation cluster generator using low energy clusters beam deposition. Then, the deposited aggregates are characterized with high resolution transmission electronic microscope. Simulation results are compared with the experiment, and with previous density functional theory and semiempirical calculations, obtaining a good agreement both for the geometric structures and for the behavior of lattice contraction. Finally, aggregation simulations are performed to determine the nucleation rate of cobalt monomers.