Structure compatibility of TiO2 and SiO2 surfaces

A simple method for the estimation of the most suitable mutual crystallographic orientations of TiO2 nanoparticles anchored on SiO2 substrate is presented in this work. Number of overlapping titanium and oxygen atoms creating atomic pairs can be used to quantify the structure compatibility. These atomic pairs are obtained directly from non-optimized TiO2 and SiO2 atomic planes. The descriptions of algorithms being implemented as scripts into the MATLAB environment in order to make the method more effective are also provided. This method can help with the selection of the most promising (h k l) planes of TiO2 and SiO2 adjacent surfaces and the outputs are in good agreement with results of molecular modeling of TiO2 nanoparticles anchored on SiO2 surfaces within the meaning of ability to determine the optimized models with the highest and the lowest TiO2–SiO2 adhesion energies. To the best of our knowledge, there is no other such simple and efficient method providing this information, which is very important for molecular modeling of nanoparticle-crystalline substrate systems.