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2009 | 116 | 5 | 841-843
Article title

Ab Initio Study of Functionalized Carbon Nanotubes

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EN
Abstracts
EN
In the present paper, we study the stability of (9, 0), (10, 0), (11, 0) carbon nanotubes functionalized with simple organic molecules -CH_{n} (for n = 2, 3, 4). Our studies are based on ab initio calculations within the framework of the density functional theory. We determine binding energies of the functionalized carbon nanotubes and the changes in the geometry and electronic structure caused by the functionalization. We observe the characteristic effects such as rehybridization of the bonds induced by fragments attached to carbon nanotubes and pentagon/heptagon (5/7) defects in -CH_{2} functionalized carbon nanotubes. We study also dependence of the binding energies of the functionalized carbon nanotubes on the density of the adsorbed molecules and diameter of the single-wall carbon nanotubes. Our calculations reveal that the -CH_{2} fragments exhibit the strongest cohesion and we determine the critical density of the -CH_{2} fragments which could be adsorbed.
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Contributors
author
  • Institute of Theoretical Physics, Faculty of Physics, University of Warsaw, Hoża 69, 00-681 Warszawa, Poland
author
  • Institute of Theoretical Physics, Faculty of Physics, University of Warsaw, Hoża 69, 00-681 Warszawa, Poland
author
  • Institute of Theoretical Physics, Faculty of Physics, University of Warsaw, Hoża 69, 00-681 Warszawa, Poland
References
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Document Type
Publication order reference
Identifiers
YADDA identifier
bwmeta1.element.bwnjournal-article-appv116n520kz
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