It was pointed out that an understanding of the dynamics of H on (001) was essential, since the presence of H at the surface markedly changed the kinetics of growth and the morphology of the growth surface. Correlated hot-stage scanning tunnelling microscopy and computational modelling were used here to investigate the system. By comparing experimental and ab initio results, it was shown that a semi-empirical tight-binding code was sufficiently accurate to calculate diffusion barriers at the surface. It was also efficient enough to be used in large simulations, such as the interaction of H with step edges. The behaviour of H was investigated for diffusion along dimer rows, from one end of a dimer to the other, across dimer rows, down steps and away from a defect. Good agreement was found between the measured and modelled diffusion barriers. It was concluded that it was possible to furnish a full description of the behaviour of H on the Si(001 ) surface.

An Experimental-Theoretical Study of the Behaviour of Hydrogen on the Si(001) Surface. D.R.Bowler, J.H.G.Owen, C.M.Goringe, K.Miki, G.A.D.Briggs: Journal of Physics - Condensed Matter, 2000, 12[35], 7655-70