Theoretical Studies of High-Pressure Phases, Electronic Structure, and Vibrational Properties of NaNH2
文献类型：期刊论文
| 作者 | Y. Zhong ; H. Y. Zhou ; C. H. Hu ; D. H. Wang ; A. R. Oganov |
| 刊名 | Journal of Physical Chemistry C
 |
| 出版日期 | 2012 |
| 卷号 | 116期号:15页码:8387-8393 |
| 关键词 | hydrogen-storage material crystal-structure prediction system transition desorption dynamics hydrides spectra naalh4 imides |
| ISSN号 | 1932-7447 |
| 中文摘要 | Thermodynamically stable phases of sodium amide (NaNH2) at pressures up to 20 GPa have been determined using the ab initio evolutionary structure prediction. We find that the ground-state phase alpha-NaNH2 (orthorhombic, Fddd) first transforms into beta-NaNH2 (orthorhombic, P2(1)2(1)2) at 2.2 GPa; then, gamma-NaNH2 (monoclinic, C2/c) becomes stable at 9.4 GPa. In addition to strong ionic bonding between Na+ and [NH2](-) ions and covalent bonding between H and N in NH2 groups, the N- H center dot center dot center dot N hydrogen bonding between neighboring NH2 groups could not be ignored anymore in the high-pressure beta-NaNH2, as suggested by the analysis of charge density distribution and structural and vibrational properties. The covalent N H bonds in the high-pressure phase of NaNH2 are weakened by additional hydrogen bonding, which could be favorable for the hydrogen desorption |
| 原文出处 | |
| 公开日期 | 2013-02-05 |
| 源URL | [http://ir.imr.ac.cn/handle/321006/60515]  |
| 专题 | 金属研究所_中国科学院金属研究所 |
| 推荐引用方式 GB/T 7714 | Y. Zhong,H. Y. Zhou,C. H. Hu,et al. Theoretical Studies of High-Pressure Phases, Electronic Structure, and Vibrational Properties of NaNH2[J]. Journal of Physical Chemistry C,2012,116(15):8387-8393. |
| APA | Y. Zhong,H. Y. Zhou,C. H. Hu,D. H. Wang,&A. R. Oganov.(2012).Theoretical Studies of High-Pressure Phases, Electronic Structure, and Vibrational Properties of NaNH2.Journal of Physical Chemistry C,116(15),8387-8393. |
| MLA | Y. Zhong,et al."Theoretical Studies of High-Pressure Phases, Electronic Structure, and Vibrational Properties of NaNH2".Journal of Physical Chemistry C 116.15(2012):8387-8393. |
入库方式： OAI收割
来源：金属研究所
浏览0
下载0
收藏0
其他版本
除非特别说明，本系统中所有内容都受版权保护，并保留所有权利。