Pressure-induced planar N-6 rings in potassium azide

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	Pressure-induced planar N-6 rings in potassium azide
	Zhang, J ; Zeng, Z ; Lin, HQ ; Li, YL
刊名	SCIENTIFIC REPORTS
	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
内容类型	期刊论文
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.