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  

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

作　　者：李嘉烨[1] 吴金平[1] 周成冈[1] 姚淑娟[1] 韩波[1] 

机构地区：[1]中国地质大学理论化学与计算材料学研究所,武汉430074

出　　处：《化学学报》2008年第2期165-169,共5页Acta Chimica Sinica

基　　金：中国地质大学Air Products and Chemicals;Inc.(No.056212)资助项目

摘　　要：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-CH_3).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[^5Bu-MeAMD]2〈 Co[^tBu-MeAMD]2.

关 键 词：原子层气相沉积 bis—amidinate 过渡态 密度泛函理论 

分 类 号：O641.4[理学—物理化学]