Theoretical Studies of High-Pressure Phases, Electronic Structure, and Vibrational Properties of NaNH2

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	Theoretical Studies of High-Pressure Phases, Electronic Structure, and Vibrational Properties of NaNH2
	Y. Zhong; H. Y. Zhou; C. H. Hu; D. H. Wang; A. R. Oganov
	2012
发表期刊	Journal of Physical Chemistry C
ISSN	1932-7447
卷号	116 期号:15 页码:8387-8393
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
部门归属	[zhou, huai-ying; hu, chao-hao; wang, dian-hui] guilin univ elect technol, sch mat sci & engn, guilin 541004, peoples r china. [zhong, yan; zhou, huai-ying] cent s univ, sch mat sci & engn, changsha 410083, peoples r china. [hu, chao-hao] chinese acad sci, int ctr mat phys, shenyang 110016, peoples r china. [oganov, artem r.] suny stony brook, dept geosci, stony brook, ny 11794 usa. [oganov, artem r.] suny stony brook, dept phys & astron, stony brook, ny 11794 usa. [oganov, artem r.] moscow mv lomonosov state univ, dept geol, moscow 119992, russia.;hu, ch (reprint author), guilin univ elect technol, sch mat sci & engn, guilin 541004, peoples r china.;chaohao.hu@guet.edu.cn
关键词	Hydrogen-storage Material Crystal-structure Prediction System Transition Desorption Dynamics Hydrides Spectra Naalh4 Imides
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文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/60515
专题	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.