Molecular Dynamics Simulation of Carbon Structures Inside Small Diameter Carbon Nanotubes

István László, Bálint Gyimesi, János Koltai, Jenő Kürti

Research output: Contribution to journalArticle

1 Citation (Scopus)

Abstract

Motivated by recent experimental results of hydrocarbon formation in small diameter carbon nanotubes filled with ferrocene molecules, we present molecular dynamics simulations with a DFT-adjusted tight-binding method. We increase the number of carbon atoms from 60 to 150 by inserting carbon pentagon rings into a (14,0) nanotube. We find that the structures formed during the simulation depend on the temperature as well as on the density of the carbon atoms. At lower temperatures we obtain graphene ribbons, and at higher temperatures fullerenes or nanotubes are formed. For large enough density of the carbon atoms, the formation of nanotube like structure is preferred at both low and high temperatures.

Original languageEnglish
Article number1700206
JournalPhysica Status Solidi (B) Basic Research
Volume254
Issue number11
DOIs
Publication statusPublished - Nov 2017

Keywords

  • carbon nanotubes
  • fullerenes
  • molecular dynamics
  • nanoribbons

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics

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