Ba(2)phenanthrene is the main component in the Ba-doped phenanthrene superconductor

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	Ba(2)phenanthrene is the main component in the Ba-doped phenanthrene superconductor
	Yan, XW ; Huang, ZB ; Lin, HQ
刊名	JOURNAL OF CHEMICAL PHYSICS
	2014
卷号	141 期号:22 页码:224501
关键词	HYDROCARBON PICENE PHASE
ISSN号	0021-9606
通讯作者	Yan, XW (reprint author), Beijing Computat Sci Res Ctr, Beijing 100084, Peoples R China.
英文摘要	We have systematically investigated the crystal structure of Ba-doped phenanthrene with various Ba doping levels by the first-principles calculations combined with the X-ray diffraction (XRD) spectra simulations. Although the experimental stoichiometry ratio of Ba atom and phenanthrene molecule is 1.5: 1, the simulated XRD spectra, space group symmetry and optimized lattice parameters of Ba(1.5)phenanthrene are not consistent with the experimental ones, while the results for Ba2phenanthrene are in good agreement with the measurements. The strength difference of a few XRD peaks can be explained by the existence of pristine phenanthrene. Our findings suggest that instead of uniform Ba(1.5)phenanthrene, there coexist Ba2phenanthrene and undoped phenanthrene in the superconducting sample. The electronic calculations indicate that Ba2phenanthrene is a semiconductor with a small energy gap less than 0.05 eV. (C) 2014 AIP Publishing LLC.
学科主题	Physics
收录类别	SCI
资助信息	MOST [2011CB922200]; Natural Science Foundation of China [91221103, 11174072, U1204108, 11474004]
原文出处	http://dx.doi.org/10.1063/1.4902911
语种	英语
WOS记录号	WOS:000346272800030
公开日期	2015-06-03
内容类型	期刊论文
源URL	[http://ir.itp.ac.cn/handle/311006/15541]
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	Yan, XW,Huang, ZB,Lin, HQ. Ba(2)phenanthrene is the main component in the Ba-doped phenanthrene superconductor[J]. JOURNAL OF CHEMICAL PHYSICS,2014,141(22):224501.
APA	Yan, XW,Huang, ZB,&Lin, HQ.(2014).Ba(2)phenanthrene is the main component in the Ba-doped phenanthrene superconductor.JOURNAL OF CHEMICAL PHYSICS,141(22),224501.
MLA	Yan, XW,et al."Ba(2)phenanthrene is the main component in the Ba-doped phenanthrene superconductor".JOURNAL OF CHEMICAL PHYSICS 141.22(2014):224501.