Dynamics of subsurface and surface chemisorption for B, C, and N on GaAs and InP.

Using Hellmann-Feynman molecular-dynamics simulations, we have investigated interactions of firstrow elements with the (110) surfaces of GaAs and InP. We find that these atoms prefer to occupy subsurface sites. The open structure of the tetrahedrally bonded GaAs and InP, together with the small sizes of the first-row elements, makes it relatively easy for these atoms to move beneath the surface. Surface chemisorption is also observed in the simulations, but is found to be metastable.