Nanotube Builder

The Nanotube Builder allows you to construct a single-walled nanotube using the Atomic Simulation Environment (ASE).

See also

How to use the nanotube builder

The nanotube builder creates a single-walled nanotube defined by the standard roll-up vector notation (n, m) and a length given as the number of axial repetitions.

  1. Choose the element and bond length (optional) By default, the nanotube is built from carbon. You may choose a different element and specify a bond length.

  2. Choose the periodic direction Select whether the nanotube axis is along x, y, or z. The builder will align the nanotube with the selected direction and set the lattice accordingly.

    Note

    For 1D periodic calculations (a chain) AMS uses the x direction as the periodic direction. If you choose y or z, you may need to rotate the system or adjust settings depending on the engine and workflow you plan to use.

  3. Set the vacuum Specify the vacuum around the nanotube. This determines the lattice vectors perpendicular to the nanotube axis.

  4. Set the roll-up vector and length Specify the roll-up vector (n, m) and the nanotube length (axial repetitions).

  5. Generate the nanotube Click Generate Nanotube to create the structure. Use Close to accept the result and close the builder, or Cancel to discard changes.

After generating a nanotube, information about the result is displayed in the message area below the visualization. The lattice vectors are updated, and the builder generates bonds using AMSinput’s bond-guessing functionality.

If the current engine supports it, the periodicity will switch to 3 (Bulk).

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 Nanotube Builder from Python, or for inspecting the parameters and process used to create the nanotube.