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 (SiH₄). Further use of the model in the studies of disilane (Si₂{H}₆$) and of hydrogen on the Si(111) surface also yields results in good agreement with first-principles calculations and experiments.