Ti(N5)4 as a Potential Nitrogen-Rich Stable High-Energy Density Material

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• 作者：Changhyeok Choi ; Hae-Wook Yoo ; Eun Mee Goh ; Soo Gyeong Cho ; Yousung Jung
• 刊名：Journal of Physical Chemistry A
• 出版年：2016
• 出版时间：June 23, 2016
• 年：2016
• 卷：120
• 期：24
• 页码：4249-4255
• 全文大小：383K
• 年卷期：0
• ISSN：1520-5215

文摘

We have studied molecular structures and kinetic stabilities of M(N₅)₃ (M = Sc, Y) and M(N₅)₄ (M = Ti, Zr, Hf) complexes theoretically. All of these compounds are found to be stable with more than a 13 kcal/mol of kinetic barrier. In particular, Ti(N₅)₄ showed the largest dissociation energy of 173.0 kcal/mol and thermodynamic stability. This complex had a high nitrogen content (85% by weight), and a significantly high nitrogen to metal ratio (20:1) among the neutral M(N₅)_n species studied here and in the literature. Ti(N₅)₄ is thus forecasted to be a good candidate for a nitrogen-rich high-energy density material (HEDM). We reveal in further detail using ab initio molecular dynamics simulations that the dissociation pathways of M(N₅)_n involve the rearrangements of the bonding configurations before dissociation.