Our in-house developed program was effectively extended to include donor molecules as adsorbates by introducing a concept of template structures. In this concept, the pre-defined cartesian coordinate of ID in a specific adsorption mode is used as a template structure to place it at an appropriate adsorption site. Figure shows the workflow of structure generation, which is detailed in our previous paper except for the placement of donors. In short, a nanoplate of MgCl2 is initialized by placing the Mg atoms at the center of hexagons and Cl atoms on the apexes being shared by two or three Mg atoms. Some of the apexes on the perimeter of the plate are left unfilled, exposing the coordinatively unsaturated surfaces. Hexagons adjacent to the perimeter define the possible adsorption sites (classified into {100} bridge, {110} chelate and {110} bridge), and are filled by appropriate donor templates. After the ID placement, the remaining sites become available for TiCl4 molecules placement, followed by two terminal Cl atoms at vacant apexes to keep the stoichiometric balance. In general, the adsorption of bifunctional donors on the MgCl2 surfaces occurs in two modes: