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Ba(2)phenanthrene is the main component in the Ba-doped phenanthrene superconductor
Yan, XW; Huang, ZB; Lin, HQ; Yan, XW (reprint author), Beijing Computat Sci Res Ctr, Beijing 100084, Peoples R China.
2014
发表期刊JOURNAL OF CHEMICAL PHYSICS
ISSN0021-9606
卷号141期号:22页码:224501
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.
部门归属[Yan, Xun-Wang
关键词Hydrocarbon Picene Phase
学科领域Physics
资助者MOST [2011CB922200]; Natural Science Foundation of China [91221103, 11174072, U1204108, 11474004] ; MOST [2011CB922200]; Natural Science Foundation of China [91221103, 11174072, U1204108, 11474004] ; MOST [2011CB922200]; Natural Science Foundation of China [91221103, 11174072, U1204108, 11474004] ; MOST [2011CB922200]; Natural Science Foundation of China [91221103, 11174072, U1204108, 11474004] ; MOST [2011CB922200]; Natural Science Foundation of China [91221103, 11174072, U1204108, 11474004] ; MOST [2011CB922200]; Natural Science Foundation of China [91221103, 11174072, U1204108, 11474004] ; MOST [2011CB922200]; Natural Science Foundation of China [91221103, 11174072, U1204108, 11474004] ; MOST [2011CB922200]; Natural Science Foundation of China [91221103, 11174072, U1204108, 11474004]
DOI10.1063/1.4902911
URL查看原文
收录类别SCI
语种英语
资助者MOST [2011CB922200]; Natural Science Foundation of China [91221103, 11174072, U1204108, 11474004] ; MOST [2011CB922200]; Natural Science Foundation of China [91221103, 11174072, U1204108, 11474004] ; MOST [2011CB922200]; Natural Science Foundation of China [91221103, 11174072, U1204108, 11474004] ; MOST [2011CB922200]; Natural Science Foundation of China [91221103, 11174072, U1204108, 11474004] ; MOST [2011CB922200]; Natural Science Foundation of China [91221103, 11174072, U1204108, 11474004] ; MOST [2011CB922200]; Natural Science Foundation of China [91221103, 11174072, U1204108, 11474004] ; MOST [2011CB922200]; Natural Science Foundation of China [91221103, 11174072, U1204108, 11474004] ; MOST [2011CB922200]; Natural Science Foundation of China [91221103, 11174072, U1204108, 11474004]
WOS记录号WOS:000346272800030
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被引频次:4[WOS]   [WOS记录]     [WOS相关记录]
文献类型期刊论文
条目标识符http://ir.itp.ac.cn/handle/311006/15541
专题理论物理所SCI论文
通讯作者Yan, XW (reprint author), Beijing Computat Sci Res Ctr, Beijing 100084, Peoples R China.
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Yan, XW,Huang, ZB,Lin, HQ,et al. 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,&Yan, XW .(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.
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