Experimental Observation of Valence Electron Density by Maximum Entropy Method

Hiroshi Tanaka; Masaki Takata; Makoto Sakata

doi:10.1143/JPSJ.71.2595

Experimental Observation of Valence Electron Density by Maximum Entropy Method

Hiroshi Tanaka, Masaki Takata, Makoto Sakata

Research output: Contribution to journal › Article › peer-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 language	English
Pages (from-to)	2595-2597
Number of pages	3
Journal	journal of the physical society of japan
Volume	71
Issue number	11
DOIs	https://doi.org/10.1143/JPSJ.71.2595
Publication status	Published - 2002 Nov
Externally published	Yes

Keywords

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

ASJC Scopus subject areas

Physics and Astronomy(all)

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10.1143/JPSJ.71.2595

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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.",

keywords = "First principles calculation, MEM, Si, Valence electron density, X-ray diffraction",

author = "Hiroshi Tanaka and Masaki Takata and Makoto Sakata",

year = "2002",

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doi = "10.1143/JPSJ.71.2595",

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pages = "2595--2597",

journal = "Journal of the Physical Society of Japan",

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AU - Tanaka, Hiroshi

AU - Takata, Masaki

AU - Sakata, Makoto

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N2 - 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.

AB - 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.

KW - First principles calculation

KW - MEM

KW - Si

KW - Valence electron density

KW - X-ray diffraction

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JO - Journal of the Physical Society of Japan

JF - Journal of the Physical Society of Japan

SN - 0031-9015

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Experimental Observation of Valence Electron Density by Maximum Entropy Method

Abstract

Keywords

ASJC Scopus subject areas

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