Surface Reaction Analysis with Dynamic Reaction Coordinate Method

摘要

The Dynamic Reaction Coordinate (DRC) Method is applied to surface reaction analysis. Si surface structures were modeled by Si clusters. Molecules such as SiH_4, SiH_2, and H_2SiSiH_2 with random kinetic energy modes and random impinging orientations are impinged on the Si surface by moving atoms under potential calculated by semi-empirical MO. Semi-empirical MNDO/d shows the reconstructed structure of Si surface and non-planar structure of H_2SiSiH_2 well. DRC results showed dissociative adsorption of SiH_4 and Si_2tH_4 on the Si surface. Not only experimentally estimated reactions but also the other reactions were observed in DRC results. Reactivity of reaction intermediates, which is difficult to measure experimentally, can be examined by DRC.