Energetics and electronic structures of pyridine-type defects in nitrogen-doped carbon nanotubes

Yoshitaka Fujimoto, Susumu Saito

研究成果: ジャーナルへの寄稿学術誌査読

40 被引用数 (Scopus)

抄録

We investigate atomic and electronic structures and energetics of the pyridine-type defects in the nitrogen-doped carbon nanotubes (CNTs) using first-principles density-functional calculations. To discuss the stability of pyridine-type configurations, we calculate the total energies of the possible nitrogen formations in the nitrogen-doped (10,0) CNT. From the results of total-energy calculations, it is found that the pyridine-type defects in the nitrogen-doped (10,0) CNT is energetically preferred to the substitutional nitrogen defects under the existence of the vacancy in the nanotube. We also discuss the impurity states induced by the pyridine-type configurations in the nitrogen-doped nanotube.

本文言語英語
ページ(範囲)677-680
ページ数4
ジャーナルPhysica E: Low-Dimensional Systems and Nanostructures
43
3
DOI
出版ステータス出版済み - 1月 2011
外部発表はい

!!!All Science Journal Classification (ASJC) codes

  • 電子材料、光学材料、および磁性材料
  • 原子分子物理学および光学
  • 凝縮系物理学

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