書誌事項
- タイトル別名
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- First-principles calculation of graphite intercalation compound with density functinal theory
- ミツド ハンカンスウホウ オ モチイタ コクエンソウ カン カゴウブツ ノ ダイイチ ゲンリ ケイサン
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抄録
First-principle calculations are the state-of-the-art theoretical method to explain the physico-chemical properties of solid and solid surface and owing to the predictability of the theory it gives us the guideline for the material design. In this article recent studies on the first-principles calculation of graphite intercalation compound are reviewd and our first-principles calculations on Li intercalation compunds are also shown. The calculation are in good agreement with the experimetal results reported. We also predict some results of the energy barrier for the intercaltion of Li to the stepped ghaphite surface.
収録刊行物
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- 炭素
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炭素 2004 (212), 81-90, 2004
炭素材料学会
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詳細情報 詳細情報について
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- CRID
- 1390282679203906560
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- NII論文ID
- 130004121508
- 10012706631
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- NII書誌ID
- AN00140335
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- ISSN
- 18845495
- 03715345
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- NDL書誌ID
- 6914087
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- データソース種別
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- JaLC
- NDL
- Crossref
- CiNii Articles
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- 抄録ライセンスフラグ
- 使用不可