Structural and electronic properties of sodium azide at high pressure: A first principles study
文献类型：期刊论文
| 作者 | Zhang MG ; Yin KT ; Zhang XX ; Wang H ; Li Q ; Wu ZJ |
| 刊名 | solid state communications
 |
| 出版日期 | 2013 |
| 卷号 | 161页码:13-18 |
| 关键词 | X-RAY-DIFFRACTION PHASE-TRANSITION AB-INITIO NITROGEN LITHIUM RAMAN DISSOCIATION HYDROGEN ENERGY FORM |
| ISSN号 | 0038-1098 |
| 通讯作者 | wang h |
| 中文摘要 | the structural and electronic properties of nan3 at high pressures were studied through ab initio calculations. three new phases with i4/mcm, p6/m and c2/m structure were found to be stable at pressures of 6.5, 58 and 152 gpa, respectively. similarity of the raman spectra revealed that the experimental post-alpha phase should adopt the i4/mcm structure. the calculated insulator-metal transition at 58 gpa directly explained the observed darkening of nan3 sample at above 50 gpa. the three proposed structures contain azide, n-6 hexagon and polymeric nitrogen, respectively. our finding of the novel n-6 hexagon in nan3 at moderate pressures provides a new view of the pressure-induced polymerization process of metal azides. (c) 2013 elsevier ltd. all rights reserved. |
| 收录类别 | SCI收录期刊论文 |
| 语种 | 英语 |
| WOS记录号 | WOS:000318839500004 |
| 公开日期 | 2014-04-15 |
| 源URL | [http://ir.ciac.jl.cn/handle/322003/49881]  |
| 专题 | 长春应用化学研究所_长春应用化学研究所知识产出_期刊论文 |
| 推荐引用方式 GB/T 7714 | Zhang MG,Yin KT,Zhang XX,et al. Structural and electronic properties of sodium azide at high pressure: A first principles study[J]. solid state communications,2013,161:13-18. |
| APA | Zhang MG,Yin KT,Zhang XX,Wang H,Li Q,&Wu ZJ.(2013).Structural and electronic properties of sodium azide at high pressure: A first principles study.solid state communications,161,13-18. |
| MLA | Zhang MG,et al."Structural and electronic properties of sodium azide at high pressure: A first principles study".solid state communications 161(2013):13-18. |
入库方式： OAI收割
来源：长春应用化学研究所
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