Nanoparticle Builder

The Nanoparticle Builder allows you to construct nanoparticles using the Atomic Simulation Environment (ASE).

See also

How to use the nanoparticle builder

  1. Define the crystal Select an element and a crystal structure.

    Changing either option will try to initialize the lattice constants from internal crystal presets: for cubic systems this is a, and for hexagonal systems this is a and c. You can then adjust these values if necessary.

    Note

    The lattice constants are initialized only when matching preset data is available. If no match is found, enter the values manually.

  2. Select the construction method Choose between Layer specification and Wulff construction.

    Note

    The Wulff construction method is available for cubic crystal structures only.

  3. Define the directions Specify the directions used in the construction using Miller indices:

    • Cubic systems: 3-number Miller indices (h k l)

    • Hexagonal systems: 4-number Miller–Bravais indices (h k i l), with i = -(h + k)

  4. Specify layers or surface energies For each direction:

    • Layer specification: provide the number of layers in that direction.

    • Wulff construction: provide the surface energy per area (not per atom).

    The surface-energy unit is irrelevant; only relative ratios matter.

  5. Direction families and overrides The first occurrence of a direction is interpreted as representing the entire family of that direction (for example, specifying (0 0 1) also covers symmetry-related directions such as (1 0 0), (-1 0 0), etc., depending on the crystal symmetry).

    If a direction (or one of its symmetry-related directions) is listed again, the later entry overrides the earlier family specification for that specific direction. Because of this, the order matters.

  6. Reorder directions (optional) Use the up/down arrows to reorder directions.

  7. Set the Wulff size (Wulff construction only) Define the nanoparticle size using either:

    • Number of atoms, or

    • Diameter (estimated)

    If you specify a diameter, it is converted into an estimated number of atoms assuming a spherical nanoparticle. The rounding option (Above, Below, Closest) controls whether the generated nanoparticle should have a number of atoms above, below, or closest to the requested amount when an exact match is not possible.

  8. Generate the nanoparticle Click Generate Nanoparticle to generate it. Then use Close to accept and close the builder, or Cancel to discard it.

After generating a nanoparticle, information about the result is displayed in the message area below the visualization. If you use Wulff construction, the inactive size field updates based on the generated result.

Dry run

Enable Dry run to generate and save the Python script without running it. The script can serve as a starting point for running the Nanoparticle Builder from Python, or for inspecting the parameters and process used to create the nanoparticle.