Bonding Nature of LiCoO₂ by Topological Analysis of Electron Density from X-ray Diffraction

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  • NISHIBORI Eiji
    Faculty of Pure and Applied Science, University of Tsukuba Center for Integrated Research in Fundamental Science and Engineering (CiRfSE), University of Tsukuba
  • SHIBATA Takayuki
    Faculty of Pure and Applied Science, University of Tsukuba
  • KOBAYASHI Wataru
    Faculty of Pure and Applied Science, University of Tsukuba
  • MORITOMO Yutaka
    Faculty of Pure and Applied Science, University of Tsukuba Center for Integrated Research in Fundamental Science and Engineering (CiRfSE), University of Tsukuba

書誌事項

タイトル別名
  • Bonding Nature of LiCoO<sub>2</sub> by Topological Analysis of Electron Density from X-ray Diffraction

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抄録

Electron density distributions of LiCoO2 have been determined by Maximum Entropy method (MEM) and multipole modeling from synchrotron x-ray powder diffraction data. The localization of Co-3d electrons was clearly visualized in the deformation MEM density. An electron density by multipole modeling was investigated by the Bader’s topological analysis to reveal bonding characteristics and interactions between the constituted atoms.

収録刊行物

  • Electrochemistry

    Electrochemistry 83 (10), 840-842, 2015

    公益社団法人　電気化学会

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