SiCl_4锌还原异相反应机理的研究  

Theoretical Research on Heterogeneous Reaction Mechanisms of Zn Reduction by SiCl_4

作　　者：谢刚[1] 宋东明[2] 林艳[2] 崔焱[1] 李荣兴[2] 

机构地区：[1]云南冶金集团总公司技术中心,云南昆明650031 [2]昆明理工大学冶金与能源工程学院,云南昆明650093

出　　处：《昆明理工大学学报（自然科学版）》2012年第3期13-18,共6页Journal of Kunming University of Science and Technology(Natural Science)

基　　金：国家自然科学基金资助项目(项目编号:50074019)

摘　　要：通过MP2/6-311G(d,p)方法,计算并得到了SiCl4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,研究了反应驻点在Si(100)面上的吸附、解离及锌还原过程.结果表明,衬底硅参与SiCl4锌还原反应,SiCl4易在顶位吸附解离成SiCl3和Cl;当硅基表面有Cl自由基吸附时,Zn或ZnCl更倾向于与Cl结合,而不是还原SiCln(1～3).Abstract ： The geometries, vibration frequencies and energy of all stagnations in the reaction of zinc reduction by SiC14 channel are calculated by the method of MP2/6 -311 G（ d, p）. According to the density functional theory, the effects of adsorption, dissociation and zinc reduction of stagnation in the Si（100） surface are studied with the adoption of 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 Zn reduction by SIC14, and that SiC14 can absorb in top sites easily and dissociate into SiCI3 and C1. When C1 radical adsorbs on the surface of silicon, Zn or ZnCI is more likely to combine with C1 rather than reduce SiC1n （ 1 - 3 ）.

关 键 词：多晶硅 密度泛函理论 锌还原 反应机理 

分 类 号：O641[理学—物理化学]