Ab initio molecular dynamics study of the desorption of D-2 from Si(100)

Ab initio molecular dynamics calculations of deuterium desorbing from Si(100) have been performed in order to monitor the energy redistribution among the various D-2 and silicon degrees of freedom during the desorption process. The calculations show that a considerable part of the potential energy at the transition state to desorption is transferred to the silicon lattice. The deuterium molecules leave the surface vibrationally hot and rotationally cold, in agreement with thermal desorption experiments. The mean kinetic energy, however, is larger than found in a laser-induced desorption experiment. We discuss possible reasons for this discrepancy.