Experimental Observation of Valence Electron Density by Maximum Entropy Method

Hiroshi Tanaka, Masaki Takata, Makoto Sakata

研究成果: Article査読

抄録

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.

本文言語English
ページ(範囲)2595-2597
ページ数3
ジャーナルjournal of the physical society of japan
71
11
DOI
出版ステータスPublished - 2002 11
外部発表はい

ASJC Scopus subject areas

  • Physics and Astronomy(all)

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