文献类型：期刊文献

英文题名：A New Allotrope of Nitrogen as High-Energy Density Material

作者：Greschner, Michael J.[1,2];Zhang, Meng[3];Majumdar, Arnab[1];Liu, Hanyu[4];Peng, Feng[5,6];Tse, John S.[1];Yao, Yansun[1,2]

机构：[1]Univ Saskatchewan, Dept Phys & Engn Phys, Saskatoon, SK S7N 5E2, Canada;[2]Canadian Light Source, Saskatoon, SK S7N 2V3, Canada;[3]E China Univ Sci & Technol, Dept Phys, Shanghai 200237, Peoples R China;[4]Carnegie Inst Washington, Geophys Lab, Washington, DC 20015 USA;[5]Luoyang Normal Univ, Coll Phys & Elect Informat, Luoyang 471022, Peoples R China;[6]Beijing Computat Sci Res Ctr, Beijing 10084, Peoples R China

年份：2016

卷号：120

期号：18

起止页码：2920

外文期刊名：JOURNAL OF PHYSICAL CHEMISTRY A

收录：;EI(收录号：20162202444591);WOS:【SCI-EXPANDED(收录号:WOS:000375968800017)】；

基金：M.J.G., A.M., and Y.Y. thank the ICT group at the Univ. of Saskatchewan, WestGrid, and Compute Canada for providing computing resource. This project was supported by Natural Sciences and Engineering Research Council of Canada (NSERC), and by National Natural Science Foundation of China (Grant No. 11204079).

语种：英文

外文关键词：High pressure engineering - Nitrogen - Charge transfer - Synthesis (chemical)

摘要：A new allotrope of nitrogen in which the atoms are connected to form a novel N-6 molecule is predicted to exist at ambient conditions. The N-6 molecule is a charge-transfer complex with an open-chain structure containing both single and triple bonds. The charge transfer induces ionic characteristics in the intermolecular interactions and leads to a much higher cohesive energy for the predicted crystal compared to solid N-2. The N-6 solid is also more stable than a previously reported polymeric solid of nitrogen. Because of the kinetic stability of the molecules and strong intermolecular interactions, the N-6 crystal is shown by metadynamics simulations to be dynamically stable around room temperature and to only dissociate to N-2 molecules above 700 K. The N-6 crystal can likely be synthesized under high-pressure high-temperature conditions, and the considerable metastability may allow for an ambient pressure recovery of the crystal. Because of the large energy difference between the single and triple bonds, the dissociation of the N-6 crystal is expected to release a large amount of energy, placing it among the most efficient energy materials known today.