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Yan, XW; Huang, ZB; Lin, HQ; Yan, XW (reprint author), Beijing Computat Sci Res Ctr, Beijing 100084, Peoples R China.
Ba(2)phenanthrene is the main component in the Ba-doped phenanthrene superconductor
Source PublicationJOURNAL OF CHEMICAL PHYSICS
Language英语
KeywordHydrocarbon Picene Phase
AbstractWe 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.
2014
ISSN0021-9606
Volume141Issue:22Pages:224501
Subject AreaPhysics
DOI10.1063/1.4902911
Indexed BySCI
Funding OrganizationMOST [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]
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Cited Times:5[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.itp.ac.cn/handle/311006/15541
Collection理论物理所科研产出_SCI论文
Corresponding AuthorYan, XW (reprint author), Beijing Computat Sci Res Ctr, Beijing 100084, Peoples R China.
Recommended Citation
GB/T 7714
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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