Molecular-dynamics simulation of stepped Si(100) surface

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