2000 Volume 26 Issue 6 Pages 770-775
We proposed a new method to evaluate the interaction between a substrate and metal clusters based on computational chemistry with a reduced calculation time. This method is applied to study the interaction between a SiO2 surface and Au clusters to elucidate the potential energy as well as the energetics of Au clusters on the SiO2 surface. The method comprises three steps. The first step is evaluation of the interaction between the SiO2 surface and Au atom using ab initio calculation. Secondly, we determine the parameters that are used in two-body potential functions to reproduce the interaction evaluated by ab initio calculation. In the third step, we investigate the interaction between a SiO2 surface and Au clusters using the two-body potential functions. This study reveals that the atomic-scale roughness of the substrate surface predominantly determined the most stable point of the Au clusters on the SiO2 substrate. We also find that the shape and orientation of the Au clusters affect the interaction.