Classical molecular dynamics simulations of gold clusters deposited on rutile TiO2(1 1 0) surface

Classical molecular dynamic simulations of Au clusters supported on the non-defective rutile TiO₂(1 1 0) surface are reported. The oxide surface is represented by a slab obtained by imposing periodic boundary conditions to a 12 × 12 × 1 supercell. The dynamics of the system is accounted for thorough classical pair potentials describing both the metal–metal and the metal–surface interactions, determined from periodic density functional theory model calculations. Deposited particles show a well defined structure and can be described as hexagonal truncated pyramids mainly exhibiting (1 1 1) facets in agreement with scanning tunnel microscopy experiments conducted under atomic resolution.