Experimental charge density study of (DBr-DCNQI)2Cu for metallic phase by synchrotron X-ray diffraction

S. Maki, E. Nishibori, H. Okabayashi, R. Sato, S. Aoyagi, H. Sawa, R. Kato

Research output: Contribution to journalArticlepeer-review

Abstract

An accurate experimental charge density of (DBr-DCNQI)2Cu in the metallic phase has been determined from the high resolution single-crystal diffraction data measured at one of the third generation synchrotron radiation X-ray sources, SPring-8. Two kinds of analytical method were used for determination of the experimental charge density. First, the maximum entropy method (MEM) was used for calculation of a total experimental charge density. Secondly, the multipolar refinement was used for calculation of the static deformation charge density, which represents the aspherical charge density in the molecules without thermal smearing effect. The charge densities indicating bonding electrons of DCNQI molecule were clearly revealed in the static deformation map. We estimated the valence charge for Cu ion by the Bader topological analysis. The determined value was +1.30(13)e, which is consistent with value in the previous studies.

Original languageEnglish
Pages (from-to)S321-S323
JournalPhysica B: Condensed Matter
Volume405
Issue number11 SUPPL.
DOIs
Publication statusPublished - 2010 Jun 1
Externally publishedYes

Keywords

  • Bader topological analysis
  • Maximum-entropy method
  • Multipolar refinement
  • Synchrotron radiation

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics
  • Electrical and Electronic Engineering

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