Au_n cluster deposited on a TiO₂ (110) slab

The unreactiveness of gold breaks down in the nanoscale, where it has a very strong catalytic activity. To study this, Au atoms are added in the 110 surface of the rutile, TiO₂. In this study gold atoms are added one by one to the surface and different configurations are energetically optimized. The objective is to study how the atoms interact with the rutile surface and when the 2D to the 3D transition happens. The Au₄ cluster deviates from the flat rhombus, thus beginning to have a 3D character, it is in the Au₅ where the 3D character is clearly obtained, forming triangular bipyramid. The study was done using the WIEN2k package