LDA and molecular dynamics determination of Ag deposition onto (100) surfaces in silicon

This study analyzes the effects of the surface morphology on the deposition of Ag onto Si using LDA and isothermal molecular dynamics. The (1 0 0) silicon surface has either a bulk termination or the dimerization pattern experimentally observed. Small clusters representing a section of these surfaces have been used in LDA calculations to find preferred adsorption sites. Isothermal molecular dynamics describe the motions of the diffusing adatoms in a temperature range from T=10 to 1000 K. Both calculations indicate that Ag and Si do not mix and the deposited structure is formed by linear chains located in the trench between surface atoms. However, MD calculations show that, due to the relaxation of the surface and to thermal lattice vibrations, the stable state of the deposited atoms may considerably differ from the one calculated from LDA. This result has both a practical and a methodological significance.