文章基本信息

标题：Pressure-induced planar N₆ rings in potassium azide
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作者：Jie Zhang ; Zhi Zeng ; Hai-Qing Lin 等
期刊名称：Scientific Reports
电子版ISSN：2045-2322
出版年度：2014
卷号：4
DOI：10.1038/srep04358
出版社：Springer Nature
摘要：The first-principles method and the evolutionary algorithm are used to identify stable high pressure phases of potassium azide (KN₃). It has been verified that the stable phase with space group I 4/ mcm below 22 GPa, which is consistent with the experimental result, will transform into the C 2/ m phase with pressure increasing. These two phases are insulator with anions. A metallic phase with P 6/ mmm symmetry is preferred above 40 GPa, and the N atoms in this structure form six-membered rings which are important for understanding the pressure effect on anions and phase transitions of KN₃. Above the studied pressure (100 GPa), a polymerization of N₆ rings may be obtained as the result of the increasing compactness.