Growth of Carbon Nanotubes on Metal Nanoparticles: A Microscopic Mechanism from Ab Initio Molecular Dynamics Simulations

Jean-Yves Raty, François Gygi, and Giulia Galli
Phys. Rev. Lett. 95, 096103 – Published 26 August 2005

Abstract

We report on ab initio molecular dynamics simulations of the early stages of single-walled carbon nanotube (SWCNT) growth on metal nanoparticles. Our results show that a sp2 bonded cap is formed on an iron catalyst, following the diffusion of C atoms from hydrocarbon precursors on the nanoparticle surface. The weak adhesion between the cap and iron enables the graphene sheet to “float” on the curved surface, as additional C atoms covalently bonded to the catalyst ”hold” the tube walls. Hence the SWCNT grows capped. At the nanoscale, we did not observe any tendency of C atoms to penetrate inside the catalyst, consistent with total energy calculations showing that alloying of Fe and C is very unlikely for 1 nm particles. Root growth was observed on Fe but not on Au, consistent with experiment.

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  • Received 8 March 2005

DOI:https://doi.org/10.1103/PhysRevLett.95.096103

©2005 American Physical Society

Authors & Affiliations

Jean-Yves Raty1,2, François Gygi1, and Giulia Galli1

  • 1Lawrence Livermore National Laboratory, P.O. Box 808, Livermore, California 94550, USA
  • 2University of Liege B5, B4000 Sart-Tilman, Belgium

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Issue

Vol. 95, Iss. 9 — 26 August 2005

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