Initial Stage of the Catalyzed Growth of SiO2 Films on Si(001): An ab Initio Study
Initial Stage of the Catalyzed Growth of SiO2 Films on Si(001): An ab Initio Study
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DOI：
10.1021/jp991353r
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发表时间：
1999-12
影响因子：
3.3
通讯作者：
Y. Okamoto
中科院分区：
文献类型：
--
作者：
Y. Okamoto
采用从头算分子轨道方法模拟了Si（001）表面层控SiO2生长的初始阶段的基本过程。计算结果与实验结果在吸附和活化能方面产生良好的协议时，没有催化剂。另一方面，当存在催化剂时，计算再现了实验中观察到的一般催化作用，但是催化剂的作用（即，与非催化反应相比，活化能和生长温度的下移）与实验结果相比在计算中有些低估。
Ab initio molecular orbital calculations were performed to simulate the elemental processes of the initial stage of the layer-controlled SiO2 growth on Si(001). The calculations produced good agreement with experimental results in terms of both adsorption and activation energy when no catalyst was present. On the other hand, when there was a catalyst, the calculations reproduced the general catalysis observed in the experiment, but the effects of the catalyst (i.e., the downward shift of the activation energy and the growth temperature compared to those of the noncatalyzed reaction) were somewhat underestimated in the calculations as compared with the experimental results.