| CVD Reactions of TiCl4 with Ammonia： a Quantum Chemical Study |
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| 引用本文： | 黄婷婷 谭凯 林梦海 张乾二. CVD Reactions of TiCl4 with Ammonia： a Quantum Chemical Study[J]. 中国化学, 2007, 25(7): 910-912. DOI: 10.1002/cjoc.200790176 |
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| 作者姓名： | 黄婷婷 谭凯 林梦海 张乾二 |
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| 作者单位： | Department of Chemistry, Xiamen University, Xiamen, Fujian 361005, China |
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| 基金项目： | Project supported by the National Natural Science Foundation of China （Nos. 20503021, 20373053）. |
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| 摘 要： | Based on density functional calculations, the mechanism and the energetic course of the chemical vapor deposition （CVD） reaction of TiCl4 with NH3 were studied at the level of B3LYP with 6-311g（d） basis set. Furthermore, the polymerization processes of dimerization, trimerization and tetramerization were investigated. The calculation results indicate that the formation of polymers is favored at the elimination reaction. On the basis of the calculated energetics, a possible mechanism of the reduction reaction has been proposed.
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| 关 键 词： | 电容分压器 聚合反应 还原 氨水 量子化学制品研究 |
| 修稿时间： | 2006-10-082007-03-27 |
CVD Reactions of TiCl4 with Ammonia： a Quantum Chemical Study |
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| HUANG Ting-Ting,TAN Kai, LIN Meng-Hai, ZHANG Qian-Er. CVD Reactions of TiCl4 with Ammonia： a Quantum Chemical Study[J]. Chinese Journal of Chemistry, 2007, 25(7): 910-912. DOI: 10.1002/cjoc.200790176 |
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| Authors: | HUANG Ting-Ting TAN Kai LIN Meng-Hai ZHANG Qian-Er |
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| Affiliation: | Department of Chemistry, Xiamen University, Xiamen, Fujian 361005, China |
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| Abstract: | Based on density functional calculations, the mechanism and the energetic course of the chemical vapor deposition (CVD) reaction of TiCl4 with NH3 were studied at the level of B3LYP with 6‐311g(d) basis set. Furthermore, the polymerization processes of dimerization, trimerization and tetramerization were investigated. The calculation results indicate that the formation of polymers is favored at the elimination reaction. On the basis of the calculated energetics, a possible mechanism of the reduction reaction has been proposed. |
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| Keywords: | CVD polymerization reduction |
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