Experimental Observation of Valence Electron Density by Maximum Entropy Method

Hiroshi Tanaka, Masaki Takata, Makoto Sakata

Research output: Contribution to journalArticlepeer-review

Abstract

A simple scheme is introduced which extracts the valence electron density from X-ray diffraction data by employing the maximum entropy method. It is applied to silicon, and reveals in detail the bonding nature. A spool-shaped charge distribution is observed between Si atoms corresponding to the bond, and the charge density along the bonding direction has a two-peak structure. Furthermore, concentric sphere-shaped reduction in charge density is observed around the nuclei, which corresponds to the nodes in wavefunctions. These features agree quantitatively with those obtained by first principles calculation.

Original languageEnglish
Pages (from-to)2595-2597
Number of pages3
Journaljournal of the physical society of japan
Volume71
Issue number11
DOIs
Publication statusPublished - 2002 Nov
Externally publishedYes

Keywords

  • First principles calculation
  • MEM
  • Si
  • Valence electron density
  • X-ray diffraction

ASJC Scopus subject areas

  • Physics and Astronomy(all)

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