Bonding Nature of LiCoO₂ by Topological Analysis of Electron Density from X-ray Diffraction (Innovative Battery Development) Bonding Nature of LiCoO<sub>2</sub> by Topological Analysis of Electron Density from X-ray Diffraction
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Electron density distributions of LiCoO<sub>2</sub> have been determined by Maximum Entropy method (MEM) and multipole modeling from synchrotron x-ray powder diffraction data. The localization of Co-3<i>d</i> 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.
Electrochemistry 83(10), 840-842, 2015
The Electrochemical Society of Japan