Transferable tight-binding model for hydrogen-silicon interactions
Eunja Kim; Young Hee Lee; Jae Man Lee; Eunja Kim; Dept. of Phys. & Semicond. Phys. Res. Centre, Jeonbuk Nat. Univ., South Korea; Young Hee Lee; Dept. of Phys. & Semicond. Phys. Res. Centre, Jeonbuk Nat. Univ., South Korea; Jae Man Lee; Dept. of Phys. & Semicond. Phys. Res. Centre, Jeonbuk Nat. Univ., South Korea
Журнал:
Journal of Physics: Condensed Matter
Дата:
1994-11-07
Аннотация:
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 (SiH<sub>4</sub>) 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.
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