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On the Formation of Carbon Nanotube Serpentines: Insights from Multi-Million Atom Molecular Dynamics Simulation

Published online by Cambridge University Press:  01 March 2011

Leonardo D. Machado ,
Sergio B. Legoas ,
Jaqueline S. Soares ,
Nitzan Shadmi ,
Ado Jorio ,
Ernesto Joselevich  and
Douglas S. Galvao
Leonardo D. Machado
Affiliation:
Applied Physics Department, State University of Campinas, Campinas-SP, 13083-459, Brazil.
Sergio B. Legoas
Affiliation:
Physics Department, Federal University of Roraima, Boa Vista-RR, 69304-000, Brazil.
Jaqueline S. Soares
Affiliation:
Physics Department, Federal University of Minas Gerais, Belo Horizonte-MG, 30123-970, Brazil.
Nitzan Shadmi
Affiliation:
Department of Materials and Interfaces, Weizmann Institute of Science, Rehovot, 76100, Israel.
Ado Jorio
Affiliation:
Physics Department, Federal University of Minas Gerais, Belo Horizonte-MG, 30123-970, Brazil.
Ernesto Joselevich
Affiliation:
Department of Materials and Interfaces, Weizmann Institute of Science, Rehovot, 76100, Israel.
Douglas S. Galvao
Affiliation:
Applied Physics Department, State University of Campinas, Campinas-SP, 13083-459, Brazil.
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Abstract

In this work we present preliminary results from molecular dynamics simulations for carbon nanotubes serpentine dynamics formation. These S-like nanostructures consist of a series of parallel and straight nanotube segments connected by alternating U-turn shaped curves. Nanotube serpentines were experimentally synthesized and reported in recent years, but up to now no atomistic simulations have been carried out to address the dynamics of formation of these structures. We have carried out fully atomistic molecular dynamics simulations in the framework of classical mechanics with a standard molecular force field. Multi-million atoms structures formed by stepped substrates with a carbon nanotube (about 1 micron in length) placed on top of them have been considered in our simulations. A force is applied to the upper part of the tube during a short period of time and then turned off and the system set free to evolve in time. Our results showed that these conditions are sufficient to form robust serpentines and validate the general features of the ‘falling spaghetti mechanism’ previously proposed to explain their formation.

Keywords

simulationelastic propertiesmacromolecular structure
Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 1284: Symposium C – Fundamentals of Low-Dimensional Carbon Nanomaterials , 2011 , mrsf10-1284-c05-03
Copyright
Copyright © Materials Research Society 2011

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References

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