Journal of Molecular Modeling

, Volume 13, Issue 5, pp 595–600 | Cite as

Molecular dynamics study of the initial stages of catalyzed single-wall carbon nanotubes growth: force field development

  • Alberto Martinez-Limia
  • Jin Zhao
  • Perla B. Balbuena
Original Paper
First Online:
Received:
Accepted:

Abstract

Effective force fields for Ni-C interactions developed by Yamaguchi and Maruyama for the formation of metallofullerenes are modified to simulate the catalyzed growth of single-wall carbon nanotubes on Nin clusters with n >20, and the reactive empirical bond order Brenner potential for C-C interactions is also revised to include the effect of the metal atoms on such interactions.

Figure

Force field parameters for carbon-metal interactions obtained from DFT calculations in small clusters.

Keywords

Molecular dynamics Reactive force field Density functional theory Carbon nanotubes Catalytic growth 
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Notes

Acknowledgements

Financial support from the National Science Foundation (NER/CTS-04003651) is gratefully acknowledged. This research used resources of the National Energy Research Scientific Computing Center, which is supported by the Office of Science of the U.S. Department of Energy under Contract No. DE-AC03–76SF00098. Supercomputer time granted by the DoD Major Shared Resource Center (ARL MSRC) is gratefully acknowledged.

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Copyright information

© Springer-Verlag 2007

Authors and Affiliations

  • Alberto Martinez-Limia
    • 1
    • 2
  • Jin Zhao
    • 1
  • Perla B. Balbuena
    • 1
  1. 1.Department of Chemical EngineeringTexas A&M UniversityCollege StationUSA
  2. 2.Chemnitz University of TechnologyInstitute of Electrical and Information EngineeringChemnitzGermany

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