Pressure-induced planar N-6 rings in potassium azide
文献类型：期刊论文
| 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 |
| ISSN号 | 2045-2322 |
| 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. |
| 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. |
| 学科主题 | Physics |
| 收录类别 | SCI |
| 资助信息 | National Science Foundation of China [11174284, NSAF U1230202, 11047013, 11347007]; Major State Basic Research Project of China (973) [2012CB933702]; Hefei Center [2012FXZY004]; CASHIPS |
| 原文出处 | http://dx.doi.org/10.1038/srep04358 |
| 语种 | 英语 |
| WOS记录号 | WOS:000332621500010 |
| 公开日期 | 2014-04-25 |
| 源URL | [http://ir.itp.ac.cn/handle/311006/15462]  |
| 专题 | 理论物理研究所_理论物理所1978-2010年知识产出 |
| 推荐引用方式 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.(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. |
入库方式： OAI收割
来源：理论物理研究所
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