Atomistic Modeling of Chemical Vapor Deposition: NO on the Si (001) (2x1) reconstructed surface

摘要

The initial reaction pathway including a transition state structure of the nitric oxide (NO) decomposition on the Si(001)(2xl) surface was investigated employing a variety of models (molecule, cluster and slab) and at various levels of theory. The computational results suggest a low barrier reaction path for NO decomposition. Those calculations involved several approximations (methods and models studied). Still some questions (such as the effect of the slab thickness, the effects of multiple k-points (the previous slab calculations were done at a Γ-point) and the effects of the real space cut-off radius in the wave functions) have remained. In this paper, a more detailed study was undertaken and the convergence of the final results with respect to the method and model was investigated. The first principles Density Functional Theory (DFT) program, DMol~3, was used to explore systematically the influence of those factors on the reaction mechanism and energetics.