First-principles calculation of graphite intercalation compound with density functinal theory

• Yamamoto Masahiro

  Department Of Energy and Hydrocarbon Chemistry, Graduate School Of Engineering, Kyoto University Institute Of Advanced Energy, Kyoto University

• Imamura Hironori

  Institute Of Advanced Energy, Kyoto University

Bibliographic Information

Other Title

• 密度汎関数法を用いた黒鉛層間化合物の第一原理計算
• 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

Abstract

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.

Journal

• TANSO

  TANSO 2004 (212), 81-90, 2004

  THE CARBON SOCIETY OF JAPAN

Keywords

• Graphite intercalation compounds
• First-principles calculation
• Density functional theory

Details

• CRID: 1390282679203906560
• NII Article ID: 130004121508
• NII Article ID: 10012706631
• NII Book ID: AN00140335
• DOI: 10.7209/tanso.2004.81
• ISSN: 18845495
• ISSN: 03715345
• NDL BIB ID: 6914087
• Web Site: https://ndlsearch.ndl.go.jp/books/R000000004-I6914087
• Data Source:
  • JaLC
  • NDL
  • Crossref
  • CiNii Articles
• Abstract License Flag: Disallowed