包含键环境修正的硅氢紧束缚势模型

摘要

We have developed a new Si-H tight-binding potential through introducing hydrogen atom into the previous silicon tight-binding potential model,in which the correction of environment around a Si-H bond is considered for the interaction between silicon and hydrogen.The testing results show good transferability,hence this new model can be used to do research on complicated silicon-hydrogen systems.%在已有的硅势模型基础上，引进氢原子，计及Si-H键环境的影响，构造出新的硅氢紧束缚势模型.通过测试计算，这一新的硅氢势模型显示出较好的传递性，可适宜于研究复杂的硅氢体系.