I.K. Pour, D.J. Krajnovich, et al.
SPIE Optical Materials for High Average Power Lasers 1992
The Stillinger-Weber model potential is applied to study the Si(001) 2 × 1 surface. Molecular dynamics computer simulation has used a cluster of 1280 atoms with periodic boundary conditions in two dimensions, the surface-vacuum interface being modelled by a slab configuration containing twenty atomic planes. It is shown that the model potential readily leads to a dimer model with substantial sub-surface relaxations. The model is free of any y-twist (direction normal to the dimerization direction) which was invoked by a LEED investigation. The electronic total energy calculations for the present model give significantly lower energy than a simple dimer model without sub-surface relaxations but not lower than the asymmetric buckled dimer model. The calculation also suggests that molecular dynamics with a model silicon potential may provide a useful starting point for a complex reconstruction which can be further imporved by other first principles methods. © 1985.
I.K. Pour, D.J. Krajnovich, et al.
SPIE Optical Materials for High Average Power Lasers 1992
J.H. Stathis, R. Bolam, et al.
INFOS 2005
A. Reisman, M. Berkenblit, et al.
JES
Kafai Lai, Alan E. Rosenbluth, et al.
SPIE Advanced Lithography 2007