Catalysis Today, Vol.128, No.3-4, 230-234, 2007
Classical molecular dynamics simulations of gold clusters deposited on rutile TiO2 (110) surface
Classical molecular dynamic simulations of An 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 x 12 x 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. (c) 2007 Elsevier B.V. All rights reserved.