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UNIVERSITY OF BUCHAREST
FACULTY OF PHYSICS Guest
2024-11-23 17:52 |
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Conference: Bucharest University Faculty of Physics 2009 Meeting
Section: Atomic and Molecular Physics; Astrophysics
Title:
Molecular Dynamics Simulations of SWCNT Elastic Properties
Authors:
Gergely Kósa, Mircea Bercu, Voicu Grecu
Affiliation:
Faculty of Physics, University of Bucharest, Măgurele, Romania
E-mail
dolomynum@gmail.com
mircea_bercu2@yahoo.com
Keywords:
carbon nanotubes, molecular dynamics
Abstract:
Carbon Nanotubes (CNTs) have novel properties that make them potentially useful in many applications in nanotechnology, electronics, optics and other fields of materials science. They exhibit extraordinary mechanical strength, and are efficient conductors of heat.
This contribution focuses on the kinetic properties of open single-walled carbon nanotubes (SWCNTs), including Young`s modulus, propagation of transversal and longitudinal waves, and radial breathing mode vibrations.
The simulation is based on several armchair SWCNT models consisting of thousands of atoms, all with the same length of 273 A, and diameters in the range of 7 - 16 A. Morse potential was used to simulate the interaction between carbon atoms. Its parameters were assumed according to experimental data in respect with interatomic distances and planar angles between C-C bonds at equilibrium.
The radial breathing mode (RBM) frequencies of various armchair SWCNTs was calculated. The approach output indicates a linear dependency of RBM frequencies versus tube diameter in quantitative agreement with experimental results. Simulation reveals the dynamical behaviour of SWCNT regarding the propagation of a deformation wave induced at the middle of the tube. It also offers a detailed view on SWCNT breaking for a model anchored at one end and stressed by an applied force at the other.
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