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Title: Ba{sub 2}phenanthrene is the main component in the Ba-doped phenanthrene superconductor

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{sub 1.5}phenanthrene are not consistent with the experimental ones, while the results for Ba{sub 2}phenanthrene 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{sub 1.5}phenanthrene, there coexist Ba{sub 2}phenanthrene and undoped phenanthrene in the superconducting sample. The electronic calculations indicate that Ba{sub 2}phenanthrene is a semiconductor with a small energy gap less than 0.05 eV.
Authors:
 [1] ;  [2] ;  [2] ;  [2] ;  [1] ;  [2] ;  [1]
  1. Beijing Computational Science Research Center, Beijing 100084 (China)
  2. (China)
Publication Date:
OSTI Identifier:
22413303
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Chemical Physics; Journal Volume: 141; Journal Issue: 22; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; CRYSTAL STRUCTURE; DOPED MATERIALS; LATTICE PARAMETERS; MOLECULES; PEAKS; PHENANTHRENE; SIMULATION; SPACE GROUPS; SPECTRA; X-RAY DIFFRACTION