Incomplete melting of the Si(100) surface from molecular-dynamics simulations using the Effective-Medium Tight-Binding model

Jacobsen, K. Stokbro K. W.; Nørskov, J. K.; Deaven, D. M.; Wang, C. Z.; Ho, K. M.

Incomplete melting of the Si(100) surface from molecular-dynamics simulations using the Effective-Medium Tight-Binding model

Authors

Jacobsen, K. Stokbro K. W.

Description

We present molecular-dynamics simulations of the Si(100) surface in the temperature range 1100-1750K. To describe the total energy and forces we use the Effective-Medium Tight-Binding model. The defect-free surface is found to melt at the bulk melting point, which we determine to be 1650 K, but for a surface with dimer vacancies we find a pre-melting of the first two layers 100 K below the melting point. We show that these findings can rationalize recent experimental studies of the high temperature Si(100) surface.
13 pages, 7 figures; To appear in Surface Science