Here, the BaTiO3 surface was modeled by a 2.28 × 2.25 × 1.25 nm 2 slab, composed by the stacking of three BaO and four TiO2 planes, resulting in Ti-rich medium. Using pyGlobOpt, we dopped 12 Cu atoms to find the most optimal cluster position (e.g. global minimum) which was obtained by driving xTB through 300 different generated structures. To investigate the stability of the obtained configurations, CP2K was used with the PBE-D3 level of theory and periodic boundary conditions (PBCs) for all generated clusters (see SI).