Abstract:
We have applied molecular dynamics method and semi-empirical potential [1] to obtain the realistic picture of Si surface layers relaxation.The starting configuration was taken as a parallelepiped containing 864 atoms. There were 12 layers with 72 atoms in each one. Periodic boundary conditions were used in two dimensions.
At first all atoms were in normal lattice positions. The relaxation of Si surface, which corresponds to (001) plane was investigated. MD method was applied in its standard form i.e. the equations of motion were solved by using of the central difference scheme. The time-step was 10-14s.
