The initial period following deposition of soft-landing Au clusters is investigated by classical molecular-dynamics simulation. The embedded-atom method potential is adopted for the interaction between Au atoms. Clusters of specified sizes are cut out of the bulk crystal structure. Whether a cluster equilibrated at a given temperature is in a solid state or in a liquid state is judged by tracking the trajectory of an atom in the cluster and by examining the radial distribution function. The deposition simulation reveals that there is an energy barrier in the morphological accommodation of a cluster to the substrate if the cluster is crystalline before deposition, and is equilibrated at a temperature different from that of the substrate. On the other hand, there is no energy barrier in the morphological accommodation of a cluster that is in a liquid state before deposition. Exceptionally, a crystalline cluster that is nearly at a melting temperature can accommodate itself smoothly to the substrate maintained at the same temperature without an energy barrier.
Deformations of Au nanowires of helical structures under enforced elongation are addressed by the molecular-dynamics simulation. The embedded-atom method potential is employed for calculating the interaction between Au atoms. Model nanowires of the two kinds of helicities are prepared. Before elongation, a model nanowire is equilibrated at a specified temperature. Then, the Au atoms at one end of the nanowire are translationally moved in the axial direction. The simulation results show that a model nanowire can be elongated to form a single-atom chain of Au atoms under some circumstances.
The deformation of Au nanowires of helical multi-shell (HMS) structures and the fcc structure under a tensile external force is addressed by molecular-dynamics simulation. The modified embedded-atom method (MEAM) potential is employed for calculating the interaction between Au atoms. At first, a model nanowire is equilibrated at a specified temperature. Next, the external force in the axial direction is imposed on the Au atoms at the ends of the nanowire. We conclude that the Young modulus of a Au nanowire depends on its atomic structure.
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