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

Yoshitaka Fujimoto, Susumu Saito

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35 Citations (Scopus)

Abstract

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.

Original languageEnglish
Pages (from-to)677-680
Number of pages4
JournalPhysica E: Low-Dimensional Systems and Nanostructures
Volume43
Issue number3
DOIs
Publication statusPublished - Jan 2011
Externally publishedYes

All Science Journal Classification (ASJC) codes

  • Electronic, Optical and Magnetic Materials
  • Atomic and Molecular Physics, and Optics
  • Condensed Matter Physics

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