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

Bonding nature of licoo₂ by topological analysis of electron density from x-ray diffraction

Eiji Nishibori^*, Takayuki Shibata, Wataru Kobayashi, Yutaka Moritomo

^*Corresponding author for this work

Research output: Contribution to journal › Article › peer-review

8 Citations (Scopus)

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.

Original language	English
Pages (from-to)	840-842
Number of pages	3
Journal	Electrochemistry
Volume	83
Issue number	10
DOIs	https://doi.org/10.5796/electrochemistry.83.840
Publication status	Published - 2015
Externally published	Yes

Keywords

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

ASJC Scopus subject areas

Electrochemistry

Access to Document

10.5796/electrochemistry.83.840

Cite this

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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.",

keywords = "Electron Density, Quantitative Evaluation of Bonding Nature, Synchrotron Radiation X-ray Diffraction, Topological Analysis",

author = "Eiji Nishibori and Takayuki Shibata and Wataru Kobayashi and Yutaka Moritomo",

year = "2015",

doi = "10.5796/electrochemistry.83.840",

language = "English",

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journal = "Electrochemistry",

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publisher = "Electrochemical Society of Japan",

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T1 - Bonding nature of licoo2 by topological analysis of electron density from x-ray diffraction

AU - Nishibori, Eiji

AU - Shibata, Takayuki

AU - Kobayashi, Wataru

AU - Moritomo, Yutaka

PY - 2015

Y1 - 2015

N2 - 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.

AB - 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.

KW - Electron Density

KW - Quantitative Evaluation of Bonding Nature

KW - Synchrotron Radiation X-ray Diffraction

KW - Topological Analysis

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