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Precision Milling of Carbon Nanotube Forests Using Low Pressure Scanning Electron Microscopy
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Published on: February 5, 2017

Tight-binding model for carbon nanotubes from ab initio calculations.

J D Correa1, Antônio J R da Silva, M Pacheco

  • 1Departamento de Física, Universidad Santa María, Casilla 110-V, Valparaíso, Chile. julian.correa@usm.cl

Journal of Physics. Condensed Matter : an Institute of Physics Journal
|March 15, 2011
PubMed
Summary

We developed a parametrized tight-binding model for single-wall carbon nanotubes (SWNTs). This model accurately predicts electronic band structures and optical spectra, aiding in chirality assignment from optical absorption experiments.

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Area of Science:

  • Condensed Matter Physics
  • Materials Science
  • Nanotechnology

Background:

  • Single-wall carbon nanotubes (SWNTs) exhibit unique electronic properties crucial for advanced applications.
  • Accurate theoretical models are needed to predict SWNT behavior and guide experimental design.
  • Existing models may not fully capture the effects of curvature and hybridization on electronic properties.

Purpose of the Study:

  • To present a parametrized tight-binding (TB) model for calculating SWNT band structures.
  • To investigate the influence of tube radius and curvature on electronic properties.
  • To provide a tool for assigning SWNT chirality from optical absorption data.

Main Methods:

  • Developed a parametrized tight-binding (TB) model based on ab initio calculations.
  • Fitted the model to results from an orthogonal TB model including third neighbors and orbital hybridization.
  • Determined the functional form for parameter dependence on tube radius.

Main Results:

  • The model accurately reproduces the band structure of SWNTs across various radii.
  • It effectively incorporates orbital hybridization using a reduced parameter set.
  • The model's predictions align well with experimental optical spectra of SWNTs.

Conclusions:

  • The parametrized TB model offers a reliable method for predicting SWNT electronic properties.
  • It enables interpolation of TB parameters for diverse SWNTs and study of curvature effects.
  • The model facilitates chirality assignment in SWNTs through optical absorption analysis.