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题名: Ba(2)phenanthrene is the main component in the Ba-doped phenanthrene superconductor
作者: Yan, XW ;  Huang, ZB ;  Lin, HQ
刊名: JOURNAL OF CHEMICAL PHYSICS
出版日期: 2014
卷号: 141, 期号:22, 页码:224501
关键词: HYDROCARBON ;  PICENE ;  PHASE
学科分类: Physics
DOI: 10.1063/1.4902911
通讯作者: Yan, XW (reprint author), Beijing Computat Sci Res Ctr, Beijing 100084, Peoples R China.
部门归属: [Yan, Xun-Wang
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.
资助者: MOST [2011CB922200]; Natural Science Foundation of China [91221103, 11174072, U1204108, 11474004]
收录类别: SCI
原文出处: 查看原文
语种: 英语
WOS记录号: WOS:000346272800030
Citation statistics: 
内容类型: 期刊论文
URI标识: http://ir.itp.ac.cn/handle/311006/15541
Appears in Collections:理论物理所2014年知识产出 _期刊论文

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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.
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