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

Eiji NISHIBORI; Takayuki SHIBATA; Wataru KOBAYASHI; Yutaka MORITOMO

doi:10.5796/electrochemistry.83.840

Communications

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

Eiji NISHIBORI, Takayuki SHIBATA, Wataru KOBAYASHI, Yutaka MORITOMO

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Keywords: Quantitative Evaluation of Bonding Nature, Electron Density, Topological Analysis, Synchrotron Radiation X-ray Diffraction

JOURNAL FREE ACCESS

2015 Volume 83 Issue 10 Pages 840-842

DOI https://doi.org/10.5796/electrochemistry.83.840

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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.

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