Structural and electronic properties of sodium azide at high pressure: A first principles study

	Structural and electronic properties of sodium azide at high pressure: A first principles study
	Zhang MG ; Yin KT ; Zhang XX ; Wang H ; Li Q ; Wu ZJ
刊名	solid state communications
	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
内容类型	期刊论文
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.