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

• 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

Bibliographic Information

Other Title

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

Abstract

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.

Journal

• Electrochemistry

  Electrochemistry 83 (10), 840-842, 2015

  The Electrochemical Society of Japan

Keywords

• Quantitative Evaluation of Bonding Nature
• Electron Density
• Topological Analysis
• Synchrotron Radiation X-ray Diffraction

Details

• CRID: 1390001206498121856
• NII Article ID: 130005100783
• NII Book ID: AN00151637
• DOI: 10.5796/electrochemistry.83.840
• ISSN: 21862451
• ISSN: 13443542
• NDL BIB ID: 026770131
• Web Site: https://ndlsearch.ndl.go.jp/books/R000000004-I026770131
• Web Site: https://www.jstage.jst.go.jp/article/electrochemistry/83/10/83_15-E00092/_pdf
• Text Lang: en
• Data Source:
  • JaLC
  • NDL
  • Crossref
  • CiNii Articles
  • KAKEN
• Abstract License Flag: Allowed