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化学学报
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化学学报 ›› 2008, Vol. 66 ›› Issue (2): 165-169. 上一篇    下一篇

研究论文

配体氮上取代基对二齿双氨基脒钴(II)型ALD前驱体稳定性的影响

李嘉烨，吴金平*，周成冈，姚淑娟，韩波   

  1. (中国地质大学理论化学与计算材料学研究所 武汉 430074)
  • 投稿日期:2007-07-02 修回日期:2007-08-24 发布日期:2008-01-28
  • 通讯作者: 吴金平

Influence of Nitrogen Substituent of Amidinate Ligands to the Stability of Co(II) Bis-amidinate ALD Precursors

LI Jia-Ye WU Jin-Ping* ZHOU Cheng-Gang YAO Shu-Juan HAN Bo   

  1. (Institute of Theoretical Chemistry and Computational Material Science, China University of Geosciences, Wuhan 430074)
  • Received:2007-07-02 Revised:2007-08-24 Published:2008-01-28
  • Contact: WU Jin-Ping

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新型的二齿双氮基脒金属前驱体bis-amidinate在原子层气相沉积(ALD)中表现出了广阔的应用前景. 前驱体适用性取决于其是否具备适当的稳定性, 而bis-amidinate型前驱体的稳定性可由侧链取代基上β基团的迁移重排来表征. 利用密度泛函理论方法研究了配体氮原子上不同取代基对bis-amidinate型Co前驱体稳定性的影响. 结果表明, β-H的迁移较β-Me的迁移相对容易, 而β基团在不同取代基前驱体中的迁移能力次序为: 异丙基(β-H)＞2-丁基(β-H)＞叔丁基(β-CH3)

关键词: 原子层气相沉积, bis-amidinate, 过渡态, 密度泛函理论

Metal bis-amidinate precursor is a promising candidate for atomic layer deposition (ALD) technology. The stability of these kinds of precursors can be characterized by calculating the migrating energy barrier and the reaction energy of β-group migration. Using density functional theory (DFT), the influence of nitrogen substituent of amidinate ligands to the stability of Co(II) bis-amidinate ALD precursors has been investigated. Calculation results show that the migration of β-H is significantly easier than that of β-Me, and the migrating sequence of β-group in different precursors is Co[iPr-MeAMD]2＜Co[sBu-MeAMD]2＜Co[tBu-MeAMD]2.

Key words: atomic layer deposition, bis-amidinate, transition state, density functional theory