Theoretical investigation of the initial reaction of the NO decomposition on the Si (100) (2×1) reconstructed surface

We have investigated theoretically the initial reaction of nitric oxide (NO) with the Si(001)(2×1) surface, followed by N and O insertion into the silicon film during the initial growth of the oxynitride film. We use quantum chemical [ab initio and density functional theory (DFT) cluster approach] and solid state physics (DFT with periodic boundary conditions) computational methods. Our study suggests a low barrier reaction path for NO decomposition on the Si(100)(2×1) reconstructed silicon surface.