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题名: Pressure-induced planar N-6 rings in potassium azide
作者: Zhang, J ;  Zeng, Z ;  Lin, HQ ;  Li, YL
刊名: SCIENTIFIC REPORTS
出版日期: 2014
卷号: 4, 期号:-, 页码:4358
关键词: CRYSTAL-STRUCTURE PREDICTION ;  SODIUM-AZIDE ;  INORGANIC AZIDES ;  LITHIUM AZIDE ;  NITROGEN ;  DENSITY ;  POLYMERIZATION ;  HEXAAZABENZENE ;  PRINCIPLES ;  CHEMISTRY
学科分类: Physics
DOI: 10.1038/srep04358
通讯作者: Zeng, Z (reprint author), Univ Sci & Technol China, CAS, Inst Solid State Phys, Key Lab Mat Phys, Hefei 230031, Peoples R China.
部门归属: [Zhang, Jie; Zeng, Zhi] Univ Sci & Technol China, CAS, Inst Solid State Phys, Key Lab Mat Phys, Hefei 230031, Peoples R China; [Zhang, Jie; Zeng, Zhi] Univ Sci & Technol China, Dept Phys, Hefei 230031, Peoples R China; [Zeng, Zhi; Lin, Hai-Qing] Beijing Computat Sci Res Ctr, Beijing 100084, Peoples R China; [Zeng, Zhi] Chinese Acad Sci, Kavli Inst Theoret Phys, Beijing 100190, Peoples R China; [Li, Yan-Ling] Jiangsu Normal Univ, Sch Phys & Elect Engn, Xuzhou 221116, Peoples R China
英文摘要: 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 I4/mcm below 22 GPa, which is consistent with the experimental result, will transform into the C2/m phase with pressure increasing. These two phases are insulator with N-3(-) anions. A metallic phase with P6/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 N-3(-) anions and phase transitions of KN3. Above the studied pressure (100 GPa), a polymerization of N-6 rings may be obtained as the result of the increasing compactness.
资助者: National Science Foundation of China [11174284, NSAF U1230202, 11047013, 11347007]; Major State Basic Research Project of China (973) [2012CB933702]; Hefei Center [2012FXZY004]; CASHIPS
收录类别: SCI
原文出处: 查看原文
语种: 英语
WOS记录号: WOS:000332621500010
Citation statistics: 
内容类型: 期刊论文
URI标识: http://ir.itp.ac.cn/handle/311006/15462
Appears in Collections:理论物理所2014年知识产出 _期刊论文

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Recommended Citation:
Zhang, J,Zeng, Z,Lin, HQ,et al. Pressure-induced planar N-6 rings in potassium azide[J]. SCIENTIFIC REPORTS,2014,4(-):4358.
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