Growth of TiO2 surfaces following low energy (<40 eV) atom and small cluster bombardment

Low energy (10–40 eV) interaction of small TixOyTixOy clusters with a rutile (1 1 0) substrate was investigated using molecular dynamics with the aim of determining the influence of various parameters on surface growth and defect formation. Rutile growth was simulated through depositing randomly selected clusters with energies in the tens of eV range. Long time scale evolution was approximated through heating the substrate. A modified second-moment-Buckingham-QEq (SMB-Q) empirical potential was developed for the purpose. Crystal growth on amorphous and anatase TiO2 substrates was also considered. Grown lattice layers were compared by visual inspection along with radial distribution function (RDF) plots. Bombardment at an energy of around 20 eV in an oxygen rich atmosphere with a high proportion of bombarding clusters, TiO, TiO2, as opposed to single atoms, was found to produce rutile growth with the best crystallinity.