中文摘要：

基于MP2/6-311G（d，p）方法，计算并得到SiCl 4锌还原各反应通道上各驻点的几何构型、振动频率和能量。根据密度泛函理论，采用广义密度梯度近似和总体能量平面波赝势方法结合周期性平板模型，研究反应驻点在Si（100）面上的吸附、解离及锌还原过程。结果表明：衬底硅参与SiCl 4锌还原反应，SiCl 4易在顶位吸附解离成-SiCl 3和-Cl自由基；当硅基表面有-Cl自由基吸附时，气相中的Zn原子或硅基面吸附的-ZnCl自由基更容易与-Cl自由基结合，而不是与含氯的硅自由基（-SiCl n ，n=1~3）结合。

英文摘要：

The channel geometries, vibration frequencies and energy of all stagnations zinc reduction reaction for SiCl 4 were calculated through the MP2/6-311G（d, p） method. According to density functional theory, the effects of adsorption, dissociation and zinc reduction of stagnation in the Si（100） surface were studied using the generalized gradient approximation density and total energy plane wave pseudo-potential method combined with periodic slab model. The results show that silicon substrate can participate in zinc reduction reaction of SiCl 4 , SiCl 4 can be absorbed in top sites easily and dissociate into freed radical -SiCl 3 and -Cl. When there is -Cl radical adsorbed on the surface of silicon, atom Zn or free radical -ZnCl, which is absorbed on the base silicon, tends to combine with -Cl rather silicon chloride （-SiCl n , n=1-3）.