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

Periodic slab calculations of the interaction of atomic hydrogen with the S i(111)7 x 7 surface have been performed using the extended Brenner potentia l. These calculations have been carried out using the full 7 x 7 rhombic su rface unit cell with periodic boundary conditions. The equilibrium structur es and binding energies of the various configurations that arise from the i nteraction of hydrogen with the Si(111)7 x 7 surface have been determined. Comparison of the results with local density calculations shows that the ex tended Brenner potential provides a good representation of the Si(111)7 x 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 hy drogen has also been investigated. (C) 2000 Elsevier Science B.V. All right s reserved.