Ab initio molecular dynamics study of the desorption of D_2 from Si(100)

Abstract

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.

5 pages, 3 figures, subm. to Phys. Rev. Lett

References in corpus (3)

• Six-Dimensional Quantum Dynamics of Adsorption and Desorption of H_2 at Pd(100): Steering and Steric Effects
• Theory of adsorption and desorption of H_2/Si(001)
• Localized Excitons and Breaking of Chemical Bonds at III-V (110) Surfaces

Cited by in corpus (5)

• Ab initio pseudopotentials for electronic structure calculations of poly-atomic systems using density-functional theory
• Ab initio Quantum and ab initio Molecular Dynamics of the Dissociative Adsorption of Hydrogen on Pd(100)
• Highly site-specific H2 adsorption on vicinal Si(001) surfaces
• Quantum Monte Carlo calculations of H${}_2$ dissociation on Si(001)
• Reaction energetics of Hydrogen on the Si(100) surface: A periodic many-electron theory study