Cage Structure for the Formation of Solvated Electrons in CaO-Al₂O₃ Glasses

• KOHARA Shinji

  Research and Utilization Division, Japan Synchrotron Radiation Research Institute（SPring-8/JASRI）

• FUJIWARA Akihiko

  Research and Utilization Division, Japan Synchrotron Radiation Research Institute（SPring-8/JASRI）

• MASUNO Atsunobu

  Institute of Industrial Science, The University of Tokyo

• USUKI Takeshi

  Department of Material and Biological Chemistry, Faculty of Science, Yamagata University

Bibliographic Information

Other Title

• アルミン酸カルシウムガラスにおける溶媒和電子の形成を促すかご状構造
• アルミンサン カルシウムガラス ニ オケル ヨウバイ ワ デンシ ノ ケイセイ オ ウナガス カゴジョウ コウゾウ
• Cage Structure for the Formation of Solvated Electrons in CaO-Al2O3 Glasses

Abstract

We have constructed structural models of CaO-Al₂O₃ glasses using combined density functional theory-reverse Monte Carlo simulations and obtained structures that reproduce experimental data（X-ray and neutron diffraction, EXAFS）. The O-Ca and O-Al coordination numbers are similar in the eutectic 64 mol％ CaO（64CaO）glass［comparable to 12CaO･7Al₂O₃（C12A7）］, and the glass structure comprises a topologically disordered cage network with large-sized rings. Analysis of the electronic structure reveals that the lowest unoccupied molecular orbitals occur in cavity sites, suggesting that the C12A7 electride glass can host solvated electrons. Calculations of 64CaO glass structures with few subtracted oxygen atoms confirm this observation.

Journal

• Nihon Kessho Gakkaishi

  Nihon Kessho Gakkaishi 55 (6), 356-361, 2013

  The Crystallographic Society of Japan

Details

• CRID: 1390001204088980864
• NII Article ID: 130003386014
• NII Book ID: AN00188364
• DOI: 10.5940/jcrsj.55.356
• ISSN: 18845576
• ISSN: 03694585
• NDL BIB ID: 025122698
• Web Site: http://id.ndl.go.jp/bib/025122698
• Web Site: https://ndlsearch.ndl.go.jp/books/R000000004-I025122698
• Text Lang: ja
• Data Source:
  • JaLC
  • NDL
  • Crossref
  • CiNii Articles
  • KAKEN
• Abstract License Flag: Disallowed