Published online by Cambridge University Press: 16 February 2011
Molecular dynamics simulations were used to follow low-energy ion/surface interactions including kinetic energy redistribution in the lattice as a function of time, projectile and lattice atom trajectories, and the nature, number, and depth of residual defects. The simulations were carried out using the Tersoff many-body potential for Si. Irradiation events were initiated with 10 and 50 eV Si atoms incident normal to the Si(001)2×l surface at an array of points in the primitive surface unit cell. Ion-induced epitaxial growth was observed due to both Si projectiles and Si lattice atoms coming to rest at epitaxial positions through direct deposition as well as site exchange occurring via diffusional and collisional processes. 36 simulations of 10 eV (50 eV) Si bombardment resulted in an average stopping position of 0.5 Å (1.6 Å) below the surface, 10 (13) epitaxial events, 7 (24) exchange events between the projectile and a lattice atom, and the formation of 15 (63) interstitials and 0 (36) vacancies. The interstitials preferentially diffuse toward the surface and are annealed out over times corresponding to monolayer deposition at typical Si MBE growth temperatures.