Screening for potential energetic C–N cages with high energy and good stability: a theoretical comparative study |
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| Authors: | Jianying Zhang Gangling Chen Xuedong Gong |
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| Institution: | 1. College of Material and Chemical Engineering, ChuZhou University, ChuZhou, People’s Republic of China;2. School of Chemical Engineering, Nanjing University of Science &3. Technology, Nanjing, People’s Republic of China |
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| Abstract: | This paper presents a theoretical study on carbon-nitrogen cages as potentially high energy density materials (HEDMs) using density functional theory. The energetic properties, detonation performance, and stability of two C6N6H12 cages were researched comparison with two similar common cage compounds hexaazaisowurtzitane and cubane. Results indicate that both of two C6N6H12 cages have high positive heat of formation and good stability. Their densities and detonation characteristics are equivalent or slightly superior to those of hexaazaisowurtzitane and cubane, indicating that they have good detonation performance. |
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| Keywords: | Cage structure energetic property stability |
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