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Low Temperature Physics / Volume 37 / Issue 12

Low Temp. Phys. 37, 1021 (2011); http://dx.doi.org/10.1063/1.3674267 (5 pages)

Structural and electronic properties of single-wall carbon nanotubes with various nitrogen content

V. G. Boutko, A. A. Gusev, T. N. Shevtsova, and Yu. G. Pashkevich

Donetsk Institute for Physics and Engineering, named after O. O. Galkin, of the National Academy of Sciences of Ukraine, 72, R. Luxemburg St., Donetsk 83114, Ukraine

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The band structure of a carbon-nitrogen nanotube of “zigzag” type (8, 0) with nitrogen atom concentrations of 6.25%, 12.5%, and 25% and “armchair” (5, 5) carbon-nitrogen nanotube with nitrogen atom concentrations of 10% and 20% is calculated within the density functional theory approach. The calculations are carried out taking into account optimizations of both the longitudinal and transverse nanotube structural parameters. The structure is distorted significantly both lengthwise and across with increasing nitrogen concentrations. In particular, their cross-sectional profile ceases to be a circle. Dependence of the energies of interband electronic transitions on the concentration of nitrogen can be observed in the form of a peak shift in the optical absorption spectrum.

© 2012 American Institute of Physics

Article Outline

  1. INTRODUCTION
  2. CALCULATION METHOD
  3. RESULTS AND DISCUSSION
  4. CONCLUSIONS

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KEYWORDS, PACS, and IPC

Keywords

band structure, carbon nanotubes, density functional theory, infrared spectra, nitrogen, ultraviolet spectra, visible spectra

PACS

  • 61.46.Fg

    Nanotubes

  • 71.15.Mb

    Density functional theory, local density approximation, gradient and other corrections

  • 78.40.-q

    Absorption and reflection spectra: visible and ultraviolet

  • 78.30.-j

    Infrared and Raman spectra

  • 78.67.Ch

    Nanotubes

  • 71.20.-b

    Electron density of states and band structure of crystalline solids

International Patent Classification (IPC)

ARTICLE DATA

Digital Object Identifier
http://dx.doi.org/10.1063/1.3674267

PUBLICATION DATA

ISSN

1063-777X (print)  
1090-6517 (online)

Publisher

$abstract.society.value is a Member of CrossRef American Institute of Physics

For access to fully linked references, you need to log in.
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