MISC

2004年

Characteristics of electron density distributions in metal oxides

DESIGNING, PROCESSING AND PROPERTIES OF ADVANCED ENGINEERING MATERIALS, PTS 1 AND 2
  • M Morinaga
  • ,
  • M Yoshino
  • ,
  • A Shimode
  • ,
  • K Okabayashi
  • ,
  • F Nakamatsu
  • ,
  • R Sekine

449-4
開始ページ
77
終了ページ
80
記述言語
英語
掲載種別
出版者・発行元
TRANS TECH PUBLICATIONS LTD

The electron density distributions in a series of metal oxides are calculated using the DV-Xalpha molecular orbital method. It is found that the logarithm of the electron density, logrho(r), decreases with the distance, r, from the oxygen nucleus, while keeping a constant slope relevant to oxygen atom. The magnitude of the slope is about 15.75 for O-1s electrons, and about 6.61 for O-2s, 2p electrons being nearly close to the respective values of 16 and 8, expected from the radial distribution functions of hydrogen-like atom containing only one electron. The extent of the region for the O-2s, 2p electrons changes with metal species in the oxides, but the slope remains unchanged. Furthermore, it is shown that the nature of the chemical bonding is well represented in 109 (rho(min)Z(-3)) VS. 2(Z/n) r(min) in plots, where rho(min) is the minimum electron density, r(min) is the distance r at rho(min), Z is the atomic number, and n is the principal quantum number.

リンク情報
Web of Science
https://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcAuth=JSTA_CEL&SrcApp=J_Gate_JST&DestLinkType=FullRecord&KeyUT=WOS:000189492000016&DestApp=WOS_CPL
ID情報
  • ISSN : 0255-5476
  • Web of Science ID : WOS:000189492000016

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