Nanoparticle Builder¶
The Nanoparticle Builder allows you to construct nanoparticles using the Atomic Simulation Environment (ASE).
See also
ASE Nanoparticles and clusters: Nanoparticles
How to use the nanoparticle builder¶
Define the crystal: Select an element and a crystal structure. Changing either will initialize the lattice constants (a) for cubic systems, or both (a) and (c) for hexagonal systems. You can then adjust these values if necessary.
Select the construction method: Choose between layer specification or Wulff construction.
Define the directions of the layers: Specify the Miller indices to define the directions used in the construction. The first occurrence of a direction is interpreted as representing the entire family of that direction (e.g., (0 0 1) implies (1 0 0), (-1 0 0), etc.). For hexagonal systems, use 4-number Miller-Bravais indices. If a direction is listed again, it will override what was specified for its family.
Specify N Layers or Surface Energies: For each direction, indicate either the number of layers to be used, or for Wulff construction, specify the surface energy per area (not per atom). The units are irrelevant as only relative ratios matter.
Reorder if needed: Use the arrows up/down to reorder the directions.
Specify the size to use with the Wulff construction: you can define the nanoparticle’s size either by specifying the number of atoms or the diagonal length. If you specify the diagonal length, it will be converted into an estimated number of atoms assuming a spherical nanoparticle. The extra options allow you to choose whether the generated nanoparticle should have Above, Below, or Closest number of atoms to your requested amount
Generate the nanoparticle: click the Generate Nanoparticle button to generate it. Then, use Close to accept and close the builder, or Cancel to discard it.
After generating a nanoparticle, information about it will be displayed in the molecule frame below the visualization. If using Wulff construction, the inactive Size option will update with the results.
Additionally, you have the option to perform a Dry run. This generates a Python script that can serve as a starting point for running the Nanoparticle Builder from Python or simply for inspecting the parameters and process involved in your nanoparticle creation.