Narrow Results

We have investigated the relaxation of single and double layer stepped Si(100) surfaces depending on working cell size and heat treatment by MD simulation based on LJ–AT empirical potential energy function. It is found that smooth relaxation can be satisfied for both types of stepped Si(100) surfaces by continuous MD runs. The dependence of relaxation on the size of working cell is found only for single layer stepped Si(100) surface. The total potential energy calculation by MD shows that double layer Si(100) surface is more stable than the single layer 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.

The density functional theory method is used to explore the mechanism of dissociative adsorption of silane (SiH₄) on the S_A type stepped Si(100) surface. Two reaction paths are described that produce silyl (SiH₃) and hydrogen atom fragments adsorbed on the dimer bonds present on each terrace. It has been found that the initial stage of the dissociation of SiH₄ on the S_A type stepped Si(100) surface shows similarity to the dissociation of SiH₄ on the flat Si(100) surface; SiH₃ and hydrogen fragments bond to the Si dimer atoms by following the first reaction path.