ITP OpenIR  > 理论物理所2014年知识产出
Pressure-induced planar N-6 rings in potassium azide
Zhang, J; Zeng, Z; Lin, HQ; Li, YL; Zeng, Z (reprint author), Univ Sci & Technol China, CAS, Inst Solid State Phys, Key Lab Mat Phys, Hefei 230031, Peoples R China.
2014
发表期刊SCIENTIFIC REPORTS
ISSN2045-2322
卷号4期号:-页码:4358
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.
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
关键词Crystal-structure Prediction Sodium-azide Inorganic Azides Lithium Azide Nitrogen Density Polymerization Hexaazabenzene Principles Chemistry
学科领域Physics
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 ; National Science Foundation of China [11174284, NSAF U1230202, 11047013, 11347007]; Major State Basic Research Project of China (973) [2012CB933702]; Hefei Center [2012FXZY004]; CASHIPS ; National Science Foundation of China [11174284, NSAF U1230202, 11047013, 11347007]; Major State Basic Research Project of China (973) [2012CB933702]; Hefei Center [2012FXZY004]; CASHIPS ; National Science Foundation of China [11174284, NSAF U1230202, 11047013, 11347007]; Major State Basic Research Project of China (973) [2012CB933702]; Hefei Center [2012FXZY004]; CASHIPS
DOI10.1038/srep04358
URL查看原文
收录类别SCI
语种英语
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 ; National Science Foundation of China [11174284, NSAF U1230202, 11047013, 11347007]; Major State Basic Research Project of China (973) [2012CB933702]; Hefei Center [2012FXZY004]; CASHIPS ; National Science Foundation of China [11174284, NSAF U1230202, 11047013, 11347007]; Major State Basic Research Project of China (973) [2012CB933702]; Hefei Center [2012FXZY004]; CASHIPS ; National Science Foundation of China [11174284, NSAF U1230202, 11047013, 11347007]; Major State Basic Research Project of China (973) [2012CB933702]; Hefei Center [2012FXZY004]; CASHIPS
WOS记录号WOS:000332621500010
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被引频次:16[WOS]   [WOS记录]     [WOS相关记录]
文献类型期刊论文
条目标识符http://ir.itp.ac.cn/handle/311006/15462
专题理论物理所2014年知识产出
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.
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GB/T 7714
Zhang, J,Zeng, Z,Lin, HQ,et al. Pressure-induced planar N-6 rings in potassium azide[J]. SCIENTIFIC REPORTS,2014,4(-):4358.
APA Zhang, J,Zeng, Z,Lin, HQ,Li, YL,&Zeng, Z .(2014).Pressure-induced planar N-6 rings in potassium azide.SCIENTIFIC REPORTS,4(-),4358.
MLA Zhang, J,et al."Pressure-induced planar N-6 rings in potassium azide".SCIENTIFIC REPORTS 4.-(2014):4358.
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