Chelate mode, involving one Mg 2+ cation with a coordination number of 4 or less, and bridge mode between two adjacent Mg 2+ cations. The availability in the bridging adsorption depends on the separation between the adsorbing groups, as the distance between neighboring Mg 2+ cations is longer on the {110} surface compared to the {100} surface. Template structures were prepared using the following procedure: A donor molecule was attached to {110} and {100} surfaces in different modes, and then subjected to simulated annealing to explore various conformations. Subsequently, selected conformations were geometry-optimized, and stable structures were extracted to save the donor part as a template structure after removing the MgCl2 part. For DEP, a total of seven template structures were prepared (three for {100} bridge, two for chelate, and two for {110} bridge). In contrast, only two structures (one for {100} bridge and one for chelate) were used for DE due to mirror inversion and the inability to bridge on {110} (Figure ).