generate_adslabs

atomate2.vasp.jobs.adsorption.generate_adslabs(bulk_structure, molecule_structure, min_slab_size, surface_idx, min_vacuum_size, min_lw)[source]

Generate the adsorption slabs with adsorbates.

Parameters:

  • bulk_structure (Structure) – The bulk/unit cell structure.

  • molecule_structure (Structure) – The molecule to be adsorbed.

  • min_slab_size (float) – The minimum size of the slab. In Angstroms or number of hkl planes.

  • surface_idx (tuple) – The Miller index [h, k, l] of the surface.

  • min_vacuum_size (float) – The minimum size of the vacuum region. In Angstroms or number of hkl planes.

  • min_lw (float) – The minimum length and width of the slab.

Returns:

The list of all possible configurations of slab structures with adsorbates.

Return type:

list[Structure]