Ion fractions in the scattering of hydrogen on silicon surfaces

We present a theoretical calculation of the resonant charge-exchange process occurring in H0 scattering by Si(100)2 x 1 surfaces. In the atom-surface interacting system the core states of the surface atoms are included and the parameters of the Hamiltonian are calculated in an ab initio basis taking into account the extended features of the surface and the localized atom-atom interactions within a mean-field approximation. The density of states of the surface and sub-surface atoms are obtained from a molecular dynamic-density functional theory in the local density approximation. An elastic binary collision is assumed to fix the projectile trajectory, while the inelastic processes are determined by the interaction of the projectile atom with all the surface atoms 'seen' along its trajectory. The ion fractions are calculated by using the Green-Keldysh formalism to solve the time dependent process. The results, obtained as an average over different possibilities for the scattering center, reproduce the general trends of the experiment. (copyright 2005 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim) (orig.)