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Vibrational modes of graphitic fragments and the nucleation of carbon nanotubes

Published online by Cambridge University Press:  15 March 2011

Manuela Volpe ,
Fabrizio Cleri ,
Gregorio D'Agostino  and
Vittorio Rosato
Manuela Volpe
Affiliation:
also with Dipartimento Scienze e Tecnologie Chimiche, UniversitáTor Vergata, Roma, Italy
Fabrizio Cleri
Affiliation:
also with Istituto Nazionale per la Fisica della Materia, Roma, Italy
Gregorio D'Agostino
Affiliation:
Ente Nuove Tecnologie, Energia e Ambiente, Divisione Materiali Centro Ricerche Casaccia, CP 2400, I-00100 Roma, ItalyEnte Nuove Tecnologie, Energia e Ambiente, High-Performance Computing Project Centro Ricerche Casaccia, CP 2400, I-00100 Roma, Italy
Vittorio Rosato
Affiliation:
also with Istituto Nazionale per la Fisica della Materia, Roma, Italy
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Abstract

We studied the nucleation mechanism of carbon nanotubes based on the hypothesis that the starting nanotube seed can be nucleated by rolling a small fragment of a graphite sheet (graphene) under thermal fluctuations. The energy barriers for rolling a graphene along different crystallographic directions are calculated from a tight-binding model,. We then estimate the relative weight of the large-amplitude fluctuations corresponding to low-frequency vibrational modes of graphene sheets of increasing size. Direct molecular dynamics simulation of the high- temperature fluctuation of a pair of parallel graphenes demonstrates that a nanotube closed at one end can spontaneously form. We discuss the combined effects due to: (a) the decrease of the energy barriers against rolling with increasing nanotube radius, and (b) the increase of random fluctuations with increasing size of the graphene sheet. The superposition of such effects may lead to a preferential range of nanotube diameters which could nucleate more abundantly than others.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 633: Symposium A – Nanotubes and Related Materials , 2000 , A13.4
Copyright
Copyright © Materials Research Society 2001

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