We present first principles calculations of the potential energy surface for the diffusion of a single hydrogen atom on Si(100) 2 × 1. Surface relaxation is found to be very important for the energetics of diffusion. A strong anisotropy is predicted for hydrogen motion: H should diffuse mainly along dimer rows, where activation energies are ~ 1.3 eV, while the barrier for row-to-row hopping is ~ 0.5 eV higher. Our results indicate that diffusion can be considered a fast process compared to H2 recombinative desorption.
Energetics of Atomic Hydrogen Diffusion on Si(100)
CASARIN, MAURIZIO
1993
Abstract
We present first principles calculations of the potential energy surface for the diffusion of a single hydrogen atom on Si(100) 2 × 1. Surface relaxation is found to be very important for the energetics of diffusion. A strong anisotropy is predicted for hydrogen motion: H should diffuse mainly along dimer rows, where activation energies are ~ 1.3 eV, while the barrier for row-to-row hopping is ~ 0.5 eV higher. Our results indicate that diffusion can be considered a fast process compared to H2 recombinative desorption.File in questo prodotto:
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