Ab initio Molecular Dynamics Study of D_2 Desorption from Si(100)

Details Ab initio Molecular Dynamics Study of D_2 Desorption from Si(100) Ab initio Molecular Dynamics Study of D_2 Desorption from Si(100)

1996-07-19

arxiv.org/abs/mtrl-th/9607011v1

Physics

Condensed Matter

Materials Science

4 pages, 1 figure, to appear in "The Physics of Semiconductors"

Scientific paper

Ab initio molecular dynamics calculations of deuterium desorbing from Si(100) have been performed in order to monitor the energy redistribution among the hydrogen and silicon degrees of freedom during the desorption process. The calculations show that 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 experiments; the mean kinetic energy, however, is larger than found in experiments.

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