Density Functional Electronic Structure Calculations of Lithium Ion Adsorption on Defective Carbon Nanotubes

• Nishidate Kazume

  Faculty of Engineering, IWATE University, Japan

• Sasaki Kei

  Faculty of Engineering, IWATE University, Japan

• Oikawa Yuji

  Faculty of Engineering, IWATE University, Japan

• Baba Mamoru

  Faculty of Engineering, IWATE University, Japan

• Hasegawa Masayuki

  Faculty of Engineering, IWATE University, Japan

抄録

The density functional theory is applied to study energetics of lithium ion adsorption on single-wall carbon nanotubes (SWNTs). We use both the local density approximation (LDA) and the generalized gradient approximation (GGA) for the exchange-correlation energy functional. The formation energies of the n 7, 8, and 9 defective rings are calculated and their stable geometries are examined. We also estimate the lithium adsorption energies for these defective rings and the efficiency of the lithium ion battery with the defective SWNTs as the negative electrode. [DOI: 10.1380/ejssnt.2005.358]

収録刊行物

• e-Journal of Surface Science and Nanotechnology

  e-Journal of Surface Science and Nanotechnology 3 358-361, 2005

  公益社団法人 日本表面真空学会

キーワード

• Density functional calculations
• Carbon nanotube
• Surface defects
• Lithium ion

詳細情報

• CRID: 1390282680164402048
• NII論文ID: 130004438962
• DOI: 10.1380/ejssnt.2005.358
• ISSN: 13480391
• Web Site: http://www.jstage.jst.go.jp/article/ejssnt/3/0/3_0_358/_pdf
• 本文言語コード: en
• データソース種別:
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  • Crossref
  • CiNii Articles
  • KAKEN
• 抄録ライセンスフラグ: 使用不可