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

Eiji Nishibori, Takayuki Shibata, Wataru Kobayashi, Yutaka Moritomo

Research output: Contribution to journalArticle

6 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 languageEnglish
Pages (from-to)840-842
Number of pages3
JournalElectrochemistry
Volume83
Issue number10
DOIs
Publication statusPublished - 2015
Externally publishedYes

Fingerprint

Maximum entropy methods
Carrier concentration
Diffraction
X rays
Electronic density of states
Synchrotrons
Atoms
Electrons
Powder Diffraction

Keywords

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

ASJC Scopus subject areas

  • Electrochemistry

Cite this

Bonding nature of licoo2 by topological analysis of electron density from x-ray diffraction. / Nishibori, Eiji; Shibata, Takayuki; Kobayashi, Wataru; Moritomo, Yutaka.

In: Electrochemistry, Vol. 83, No. 10, 2015, p. 840-842.

Research output: Contribution to journalArticle

Nishibori, Eiji ; Shibata, Takayuki ; Kobayashi, Wataru ; Moritomo, Yutaka. / Bonding nature of licoo2 by topological analysis of electron density from x-ray diffraction. In: Electrochemistry. 2015 ; Vol. 83, No. 10. pp. 840-842.
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