MISC

2000年

Theoretical study on structure and electronic state of sodium-hydrogen-graphite ternary intercalation compound

Molecular Crystals and Liquid Crystals Science and Technology Section A: Molecular Crystals and Liquid Crystals
  • ShiN'Ichi Higai
  • ,
  • Shugo Suzuki
  • ,
  • Seiji Mizuno
  • ,
  • Kenji Nakao

340
開始ページ
265
終了ページ
270
記述言語
英語
掲載種別
DOI
10.1080/10587250008025477
出版者・発行元
Gordon & Breach Science Publ Inc

We have theoretically studied the structure and electronic state of the sodium-hydrogen-graphite ternary intercalation compound based on the first-principles calculation. As concerns the structure, it is suggested that intercalated hydrogen is in the H2 molecular form. As for the electronic state, both the antibonding π*-bands of graphite and 1sσ* band of H2 with a small dispersion form the metallic states.

リンク情報
DOI
https://doi.org/10.1080/10587250008025477
CiNii Articles
http://ci.nii.ac.jp/naid/80011687058
ID情報
  • DOI : 10.1080/10587250008025477
  • ISSN : 1058-725X
  • CiNii Articles ID : 80011687058
  • SCOPUS ID : 0033701303

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