摘要
三氯氢硅还原反应是改良西门子法生产多晶硅的主要过程,本文对三氯氢硅还原反应进行分子模拟,采用密度泛函理论方法(DFT)研究了三氯氢硅还原成多晶硅的能量变化,对其分子结构进行优化,通过LST/QST方法计算多晶硅还原过程中可能出现的过渡态及能量的变化,得到过渡态TSa、TSb、TSc。结果表明,三氯氢硅还原反应通道Path a所得过渡态的活化能垒较低,过程进行较顺利。
Reduction of trichlorosilane was the main reaction course to generate polycystalline silicon using improves siemens. We investigated the reduction process and energy changes of the reaction by density functional theory （DFT） method. In addition, The structures of trichlorosilane were optimized. We calculated the possible transition states and energy changes during the reaction with the linear or quadratic synchronous transit （L ST/ QST） method. In addition, we obtained three transition states like TSa, TSb and TSc. The results showed that the transition state ＂TSa＂ during the reaction had a lower activation energy barrier and thus the process went easier.
出处
《化学工程师》
CAS
2012年第5期24-25,33,共3页
Chemical Engineer
关键词
三氯氢硅
分子模拟
密度泛函理论
过渡态
trichlorosilane
molecular simulation
density dunctional theory
transition state
