DECOMPOSITION OF CH₄ ON S_A TYPE STEPPED Si(100) SURFACE

Density functional theory method is used to explore the mechanism of dissociative adsorption of methane (CH₄) on S_A type stepped Si(100) surface. Two reaction paths are described that produce CH₃ and hydrogen atom fragments adsorbed on the dimer bonds present on each terraces. It has been found that, in the initial stage of the carbonization of stepped Si(100) surface, the CH₃ and H fragments bound to the Si dimer atoms by following the first reaction path.