Knowledge Management System of Institute of Theoretical Physics, CAS
| 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. | |
| Pressure-induced planar N-6 rings in potassium azide | |
| Source Publication | SCIENTIFIC REPORTS
 |
| Language | 英语 |
| Keyword | Crystal-structure Prediction Sodium-azide Inorganic Azides Lithium Azide Nitrogen Density Polymerization Hexaazabenzene Principles Chemistry |
| Abstract | 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. |
| 2014 | |
| ISSN | 2045-2322 |
| Volume | 4Issue:-Pages:4358 |
| Subject Area | Physics |
| DOI | 10.1038/srep04358 |
| Indexed By | SCI |
| Funding Organization | 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 |
| Citation statistics | |
| Document Type | 期刊论文 |
| Identifier | http://ir.itp.ac.cn/handle/311006/15462 |
| Collection | SCI期刊论文 |
| Corresponding Author | Zeng, Z (reprint author), Univ Sci & Technol China, CAS, Inst Solid State Phys, Key Lab Mat Phys, Hefei 230031, Peoples R China. |
| Recommended Citation 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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| File Name/Size | DocType | Version | Access | License | ||
| Pressure-induced pla（1191KB） | 开放获取 | License | Application Full Text | |||
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