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
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- 巻
- 340
- 号
- 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
- ID情報
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- DOI : 10.1080/10587250008025477
- ISSN : 1058-725X
- CiNii Articles ID : 80011687058
- SCOPUS ID : 0033701303