The adsorption of selenium on the Si(100)-(2 x 1) surface at coverages of 0.25, 0.50 and 1.0ML was studied by using ab initio molecular dynamics methods. It indicated that Si(100)-(2 x 1) would transform to the buckled 2 x 2 reconstruction at 0.25 and 0.50ML, and finally be restored to a 1 x 1 symmetry structure spontaneously induced by the adsorption of Se. The dynamics process of restoration was also simulated, where vibrations of Se atoms with a period of about 0.60ps were found, and the atoms in dimers vibrated relatively with the same period before the system was annealed. The geometry of the restored 1 x 1 structure at coverage of 1.0ML was in good agreement with previous studies.

Ab initio Molecular Dynamics Study of Adsorption and Restoration - Si(100):Se. Y.J.Zhao, P.L.Cao, G.Lai: Journal of Physics - Condensed Matter, 1998, 10[35], 7769-76