Application of the extended Brenner potential to the Si(111)7×7:H system: II: periodic calculations

Periodic slab calculations of the interaction of atomic hydrogen with the Si(111)7×7 surface have been performed using the extended Brenner potential. These calculations have been carried out using the full 7×7 rhombic surface unit cell with periodic boundary conditions. The equilibrium structures and binding energies of the various configurations that arise from the interaction of hydrogen with the Si(111)7×7 surface have been determined. Comparison of the results with local density calculations shows that the extended Brenner potential provides a good representation of the Si(111)7×7:H system. The dependence of the adatom and rest atom SiHx binding energies on the presence of neighbouring complexes has been carefully examined. The effect of saturating the dangling bonds of nearby atoms with additional hydrogen has also been investigated.