茂基金属前驱物制备氧化钛薄膜初始反应机理的密度泛函理论研究

来源 :第十二届全国计算(机)化学学术会议 | 被引量 : 0次 | 上传用户：BeThinking

【摘要】

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【作者】

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任杰周广芬郭子成

【机构】

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河北科技大学理学院,石家庄,050018

【出处】

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第十二届全国计算(机)化学学术会议

【发表日期】

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2013年11期

【关键词】

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氧化钛密度泛函反应机理

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　　氧化钛薄膜已经在半导体、光催化和电子数据存储介质等方面得到了广泛的应用。本研究使用密度泛函方法研究了茂基金属前驱物在氧化硅表面制备氧化钛的初始反应机理[1]。其中,Cp*Ti(OCH3)3作为茂基金属前驱物,Si21H24-(OH)2作为羟基化硅表面。计算发现Cp*Ti(OCH3)3可以通过CH3O基团和硅表面的羟基形成氢键作用,并形成表面吸附态,这一结果得到了QMS实验[2]的证实。从热力学数据来看,Cp*Ti(OCH3)3分子的解吸附是更加有利的热力学过程(如图1所示)。计算也显示,Cp*Ti(OCH3)3上CH3OH基团比Cp*H更容易发生消去反应,这一结果同样得到了QMS实验[2]的证实。

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茂基金属前驱物制备氧化钛薄膜初始反应机理的密度泛函理论研究

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