| HB（N5）3M （M=Li, Na, K, and Rb）： A new kind of pentazolides as HEDMs |
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| 作者姓名： | Jian Cui Yan Zhang Fengjuan Zhao Jing Yang Gangyi Shen Yu Xu |
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| 作者单位： | Jian Cui,Yan Zhang,Fengjuan Zhao,Gangyi Shen,Yu Xu(Chinese Minority Traditional Medical Center,College of Live and Environmental Sciences,Central University for Nationalities,Beijing 100081,China);Jing Yang(Department of Chemistry Tangshan Teacher's College,Tangshan 063000,China)
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| 基金项目： | Acknowledgements This work was supported by the project of State Administration of Foreign Expert Affairs （20080308001）, the Scientific Research Foundation of Tangshan Teacher＇s college （07A05）, and the Research Foundation of Education Bureau of Hebei Province （Z2007204） in People＇s Republic of China. |
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| 摘 要： |
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| 关 键 词： | 功能材料 理论 稳定性 性质 |
| 收稿时间： | 30 April 2008 |
| 修稿时间： | 27 May 2008 |
HB(N5)3M (M=Li, Na, K, and Rb): a new kind of pentazolides as HEDMs |
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| Jian Cui,Yan Zhang,Fengjuan Zhao,Jing Yang,Gangyi Shen,Yu Xu.HB(N5)3M (M=Li, Na, K, and Rb): a new kind of pentazolides as HEDMs[J].Progress in Natural Science,2009,19(1):41-46. |
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| Authors: | Jian Cui Yan Zhang Fengjuan Zhao Jing Yang Gangyi Shen Yu Xu |
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| Institution: | 1. Chinese Minority Traditional Medical Center,College of Live and Environmental Sciences,Central University for Nationalities,Beijing 100081,China
2. Department of Chemistry Tangshan Teacher's College,Tangshan 063000,China |
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| Abstract: | HB(N5)3M (M = Li,Na,K,and Rb) have been investigated as potential high-energy density materials in the present paper by means of density functional theory.They all show kinetic stabilities as to the breakup of N5 ring.Their kinetic stabilities decrease in the order of Li,Na,K,and Rb.Compared to HB(N5)3K and HB(N5)3Rb,HB(N5)3Li and HB(Ns)3Na have higher transition state barriers and are of significantly higher energy content,and thus they are suggested to be more practical and suitable as potential high-energy density materials. |
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| Keywords: | DFT Pentazolide HEDM |
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