Tight-binding model for hydrogen-silicon interactions

We have developed an empirical tight-binding model for use in molecular-dynamics simulations to study hydrogen-silicon systems. The hydrogen-silicon interaction is constructed to reproduce the electronic energy levels and vibration frequencies of silane (${\mathrm{SiH}}_4$). Further use of the model in the studies of disilane (${\mathrm{Si}}_2$ ${\mathrm{H}}_6$) and of hydrogen on the Si(111) surface also yields results in good agreement with first-principles calculations and experiments.