Dynamics of molybdenum nano structure formation on the TiO2(110) surface: A kinetic Monte Carlo approach

Abstract The rutile TiO 2 (1 1 0) surface is a highly anisotropic surface exhibiting “channels” delimited by oxygen rows. In previous experimental and theoretical DFT works we could identify the molybdenum adsorption sites. They are located inside the channels. Moreover, experimental studies have shown that during subsequent annealing after deposition, special molybdenum nano structures can be formed, especially two monolayer high pyramidal chains of atoms. In order to better understand the dynamics of nano structure formation, we present a kinetic Monte Carlo study on diffusion and adsorption of molybdenum atoms on a TiO 2 (1 1 0) surface. A quasi one-dimensional lattice gas model has been…