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Molecular dynamics simulation of single-walled carbon nanotubes

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Date Issued:
1996
Summary:
Classical trajectory molecular dynamics methods are used to investigate open ended free standing single wall carbon nanotubes ("SWT"). Total energy calculations performed using classical three-body interatomic potentials with periodic boundary conditions along the tube axis, showed that the minimum strain energy varied as 1/$R\sp2$ relative to an unstrained graphite sheet. We discuss the development of a parallel code to simulate short-ranged empirical potentials such as those of Stillinger and Weber, Tersoff, and Tersoff-Brenner. We then use the Tersoff and Tersoff-Brenner potentials to examine SWT and the tube response to axial stretching and compression. Data collected are used to calculate Young's modulus for the tubes and to develop a simple formula that approximates Young's modulus over a range of tube radii. The investigation of the free standing SWT leads to a suggestion for the possible mechanism responsible for holding the tubes open during the growth process.
Title: Molecular dynamics simulation of single-walled carbon nanotubes.
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Name(s): Cornwell, Charles F.
Florida Atlantic University, Degree grantor
Wille, Luc T., Thesis advisor
Type of Resource: text
Genre: Electronic Thesis Or Dissertation
Issuance: monographic
Date Issued: 1996
Publisher: Florida Atlantic University
Place of Publication: Boca Raton, Fla.
Physical Form: application/pdf
Extent: 146 p.
Language(s): English
Summary: Classical trajectory molecular dynamics methods are used to investigate open ended free standing single wall carbon nanotubes ("SWT"). Total energy calculations performed using classical three-body interatomic potentials with periodic boundary conditions along the tube axis, showed that the minimum strain energy varied as 1/$R\sp2$ relative to an unstrained graphite sheet. We discuss the development of a parallel code to simulate short-ranged empirical potentials such as those of Stillinger and Weber, Tersoff, and Tersoff-Brenner. We then use the Tersoff and Tersoff-Brenner potentials to examine SWT and the tube response to axial stretching and compression. Data collected are used to calculate Young's modulus for the tubes and to develop a simple formula that approximates Young's modulus over a range of tube radii. The investigation of the free standing SWT leads to a suggestion for the possible mechanism responsible for holding the tubes open during the growth process.
Identifier: 15269 (digitool), FADT15269 (IID), fau:12040 (fedora)
Collection: FAU Electronic Theses and Dissertations Collection
Note(s): Thesis (M.S.)--Florida Atlantic University, 1996.
Charles E. Schmidt College of Science
Subject(s): Carbon
Nanostructured materials
Simulation methods
Held by: Florida Atlantic University Libraries
Persistent Link to This Record: http://purl.flvc.org/fcla/dt/15269
Sublocation: Digital Library
Use and Reproduction: Copyright © is held by the author with permission granted to Florida Atlantic University to digitize, archive and distribute this item for non-profit research and educational purposes. Any reuse of this item in excess of fair use or other copyright exemptions requires permission of the copyright holder.
Use and Reproduction: http://rightsstatements.org/vocab/InC/1.0/
Host Institution: FAU
Is Part of Series: Florida Atlantic University Digital Library Collections.