Theoretical investigation of the initial reaction of the NO decomposition on the Si (100) (2x1) reconstructed surface

We have investigated theoretically the initial reaction of nitric oxide (NO ) with the Si(001)(2x1) surface, followed by N and O insertion into the sil icon film during the initial growth of the oxynitride film. We use quantum chemical [ab initio and density functional theory (DFT) cluster approach] a nd solid state physics (DFT with periodic boundary conditions) computationa l methods. Our study suggests a low barrier reaction path for NO decomposit ion on the Si(100)(2x1) reconstructed silicon surface. (C) 2000 American In stitute of Physics. [S0021-9606(00)31842-6].