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臭氧在氧化铝薄膜生长过程中氧化机理的研究

Theoretical study on oxidation mechanism in depositing alumina thin films using ozone as oxygen source
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摘要 使用密度泛函的B3LYP方法研究了臭氧在原子层沉积制备氧化铝过程中的初始氧化机理,计算发现:臭氧的端位O应该首先与Al原子配位成键,然后再与—CH3上邻近的H原子结合,最后释放O2,形成AlOH基团,因为这一路径是能量上更加有利的过程。 The initial oxidation mechanism of atomic-layer deposited alumina using ozone as oxygen source is studied by using density functional theory B3LYP method. Calculations show the following reaction pathway is energetically more favorable： the end oxygen atom of ozone coordinates the A1 atom, then recombines with the neighboring hydrogen atom of CH3 group, finally releases oxygen molecule to form AIOH group.
作者 李淑梅
机构地区 河北能源职业技术学院矿产资源与建筑工程系
出处 《河北工业科技》 CAS 2012年第4期203-205,共3页 Hebei Journal of Industrial Science and Technology
关键词 臭氧 反应路径 氧化铝 密度泛函理论 ozone reaction pathway alumina density functional theory
分类号 O641 [理学—物理化学]
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参考文献13

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河北工业科技
2012年 第4期

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