Reaction Mechanism for the Thermal Decomposition of BCl3 / H 2 Gas Mixtures
Reaction Mechanism for the Thermal Decomposition of BCl3 / H 2 Gas Mixtures
复制标题
BCl3 / H 2 混合气体热分解反应机理
DOI：
10.1149/1.1838787
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发表时间：
1998
影响因子：
3.9
通讯作者：
Kyu
中科院分区：
文献类型：
--
作者：
S. Harris;J. Kiefer;Qi Zhang;A. Schoene;Kyu
含硼物质的化学气相沉积通常涉及BCl 3在H2载气中的热分解。然而，由于缺乏关于涉及BH m Cl n（0 < m + n < 3）的速率常数的信息，该过程的建模受到阻碍。我们以前使用从头计算量子计算在G2理论水平上产生的热力学，振动和结构信息，这些物种和过渡态涉及这些物种的反应。本文采用过渡态理论和Rice-Ramsberger-Kassel-Marcus理论计算了BCl 3热分解反应的速率常数。从所得到的反应机制，我们进行了一些样本计算，表明含硼物种可能是最重要的增长物种，并确定计算值最敏感的速率常数。
Chemical vapor deposition of boron-containing species often involves the thermal decomposition of BCl 3 in an H 2 carrier gas. However, modeling this process has been impeded by a lack of information about rate constants involving BH m Cl n (0 < m + n < 3). We have previously used ab initio quantum calculations at the G2 level of theory to generate thermodynamic, vibrational, and structural information about these species and about transition states involving reactions of these species. In the present work, transition state theory and Rice-Ramsberger-Kassel-Marcus theory were used to calculate rate constants which are important in the thermal decomposition of BCl 3 . From the resulting reaction mechanism we perform some sample calculations that indicate which boron-containing species might be the most important growth species, and identify the rate constants to which values the calculations are most sensitive.