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Transferable tight-binding model for hydrogen-silicon interactions

We present a novel empirical tight-binding model of the hydrogen-silicon system suitable for realistic molecular-dynamics simulations. The hydrogen-silicon and hydrogen-hydrogen interactions are constructed to reproduce the electronic levels and vibrational frequencies of silane (SiH4) and hydrogen molecules, respectively. The potential functions are rescaled with an exponential factor in addition to the simple inverse square law. This smooths the potential change at some appropriate cut-off distances, which is a prerequisite condition in realistic molecular-dynamics simulations. The application of this model to other molecules and surfaces yields excellent agreement with the experimental results, proving the good transferability of our model.