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Chemical Modification of Nanotubes by Electron and Ion Beam Irradiation

1. Mechanical Properties of Chemically Functionalized Carbon Nanotubes

i) Why Chemically Functionalize Nanotube Walls?
  • Nanotube-polymer matrix materials fail by fiber pull-out
  • Chemical functionalization of the nanotube walls increase the interaction of the nanotubes with the matrix and toughen the composite
  • Chemical functionalization would also create sp3 defects on the nanotube walls.
ii) Results

2. Modification of Multi-Walled Carbon Nanotubes

(a) Modification by Electron and Ion-Beam Irradiation
Electron Irradiation
CF3+ Irradiation
Ar Irradiation
      Electron beams are found to induce the most uniform and consistent modification of the multi-walled carbon nanotubes because of the high amount of energy they impart to the atoms via the primary knock-on atom mechanism. Ar beams similarly impart a great deal of energy, and induces a significant amount of damage, to the multi-walled nanotube systems considered. In contract, polyatomic fluorocarbon beams produce chemical modification of primarily the exteriors of the multi-walled carbon nanotubes.

(b) Mechanical Pullout
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      The innermost shell of an irradiated multi-walled carbon nanotube was pulled out via a "sword and sheath" mechanism at a rate of 40 m/s in the direction of the nanotube length. A similar test was performed on an unirradiated multi-walled nanotube. The inner shell pulled out freely in the case of the bare multi-walled carbon nanotube. In contrast, the inner shell of the irradiated nanotube had significantly more difficulty in pulling out of the multi-walled tube, as shown in the movie.
     

3. Beam Deposition on a Nanotube Bundle

      Ion beam deposition has been shown to be an effective way of modifying carbon nanotubes and producing novel nanostructures.
i) CF3+ Beam Deposition on a Single-Walled Nanotube Bundle
  • 20 CF3+/beam, incident energy = 80 eV/ion
  • System temperature = 300 K
  • Cross-links formed between adjacent nanotubes
  • Nanotubes distorted
  • Most CF3+ ions dissociate into CF fragments and individual F atoms.
ii) Results
Events Percentage
Dissociation into C+3F 55.0
Dissociation into CF+2F 45.0
Scattering of C 10.0
Scattering of F 5.0
Adsorption of C on nanotube wall 90.0
Adsorption of F on nanotube wall 81.7

4. Deposition on Nanopeapods

  • Same conditions as for the empty single-walled nanotube bundle
  • Cross-links formed between
    • nanotube walls and fullerene molecules
    • adjacent nanotube walls
  • Most CF3+ ions dissociate into individual C atoms and F atoms
i) Results
Events Percentage
Dissociation into C+3F 80.0
Dissociation into CF+2F 19.0
Dissociation into CF2+F 1.0
Scattering of C 20.0
Scattering of F 10.0
Adsorption of C on nanotube wall 50.0
Adsorption of F on nanotube wall 61.7
Incorporation of C with C60 15.0
Incorporation of F with C60 20.0
Cross-link formation between CNT and C60 15.0

We provide open source codes for MD simulations: C-H REBO MD code, C-F-H REBO MD code, and C-O-H REBO MD code.



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Last Update: Wednesday, May 27, 2005



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