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Propriétés Electro-mécaniques des Nanotubes de Carbone

Abstract : With aims of modeling mechanical properties of carbon nanotubes in electric fields, we begin with molecular dynamics simulations using the AIREBO potential to investigate non-linear elastic behaviors and deformation of torsion of nanotubes. By the comparison between our results and those in the literature, we demonstrate the precision and the efficiency of this potential in large-scale atomic simulations.

In a second step, we calculate the distribution of electric charges and dipoles in carbon nanotubes in presence of electrostatic fields, for which an atomic charge-dipole model is developed with a Gaussian convolution. We compare our theoretical results concerning the distribution of net electric charges in nanotubes with those from electrostatic force microscopy experiments. Quantitative agreement is achieved between theoretical predictions and experimental results.

Finally, we combine the methods used in both previous parts to simulate deformations of nanotubes in electric fields. This topic is of great interest for the application of carbon nanotubes in nanoelectronics and nanoelectromechanical systems. The interplays between external fields, tube geometries and electrostatic deformations are clearly demonstrated in this thesis.
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https://tel.archives-ouvertes.fr/tel-00352725
Contributor : Zhao Wang <>
Submitted on : Tuesday, January 13, 2009 - 3:51:28 PM
Last modification on : Tuesday, October 27, 2020 - 2:34:37 PM
Long-term archiving on: : Tuesday, June 8, 2010 - 7:58:25 PM

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  • HAL Id : tel-00352725, version 1

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Zhao Wang. Propriétés Electro-mécaniques des Nanotubes de Carbone. Physique mathématique [math-ph]. Université de Franche-Comté, 2008. Français. ⟨tel-00352725⟩

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