Exploring High-Pressure Structures of N2CO

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• 作者：Chunye Zhu ; Qian Li ; Yuanyuan Zhou ; Miao Zhang ; Shoutao Zhang ; Quan Li
• 刊名：Journal of Physical Chemistry C
• 出版年：2014
• 出版时间：November 26, 2014
• 年：2014
• 卷：118
• 期：47
• 页码：27252-27257
• 全文大小：575K
• ISSN：1932-7455

文摘

We have extensively investigated the crystal structures of N₂CO under high pressure using the swarm structure searching technique in combination with density functional theory. Three single-bonded 3-dimensional structures with space groups of P4₃, P4₃2₁2, and P2₁2₁2 are discovered. We show that the P4₃ phase is the most stable structure compared with N₂ and CO above 35.6 GPa. The distribution of the excess electrons on the N and O atoms does not form bonds but forms a stable lone-pair state. The strong covalent bonds together with lone-pair states are the driving force for the high bulk shear modulus of N₂CO. The P4₃ structure may be used as an advanced energetic material with an energy density of approximately 4.6 kJ g^鈥?, which is a little higher than the modern explosive TNT (4.2 kJ g^鈥?).