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Computational studies of small carbon and iron-carbon systems relevant to carbon nanotube growth.

Publication ,  Journal Article
Duan, H; Rosén, A; Harutyunyan, A; Curtarolo, S; Bolton, K
Published in: Journal of nanoscience and nanotechnology
November 2008

Density functional theory (DFT) calculations show that dimers and longer carbon strings are more stable than individual atoms on Fe(111) surfaces. It is therefore necessary to consider the formation of these species on the metal surfaces and their effect on the mechanism of single-walled nanotube (SWNT) growth. The good agreement between the trends (energies and structures) obtained using DFT and those based on the Brenner and AIREBO models indicate that these analytic models provide adequate descriptions of the supported carbon systems needed for valid molecular dynamics simulations of SWNT growth. In contrast, the AIREBO model provides a better description of the relative energies for isolated carbon species, and this model is preferred over the Brenner potential when simulating SWNT growth in the absence of metal particles. However, the PM3 semiempirical model appears to provide an even better description for these systems and, given sufficient computer resources, direct dynamics methods based on this model may be preferred.

Duke Scholars

Published In

Journal of nanoscience and nanotechnology

DOI

EISSN

1533-4899

ISSN

1533-4880

Publication Date

November 2008

Volume

8

Issue

11

Start / End Page

6170 / 6177

Related Subject Headings

  • Surface Properties
  • Particle Size
  • Nanotubes, Carbon
  • Nanotechnology
  • Nanoscience & Nanotechnology
  • Molecular Conformation
  • Models, Chemical
  • Materials Testing
  • Macromolecular Substances
  • Iron
 

Citation

APA
Chicago
ICMJE
MLA
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Duan, H., Rosén, A., Harutyunyan, A., Curtarolo, S., & Bolton, K. (2008). Computational studies of small carbon and iron-carbon systems relevant to carbon nanotube growth. Journal of Nanoscience and Nanotechnology, 8(11), 6170–6177. https://doi.org/10.1166/jnn.2008.sw12
Duan, Haiming, Arne Rosén, Avetik Harutyunyan, Stefano Curtarolo, and Kim Bolton. “Computational studies of small carbon and iron-carbon systems relevant to carbon nanotube growth.Journal of Nanoscience and Nanotechnology 8, no. 11 (November 2008): 6170–77. https://doi.org/10.1166/jnn.2008.sw12.
Duan H, Rosén A, Harutyunyan A, Curtarolo S, Bolton K. Computational studies of small carbon and iron-carbon systems relevant to carbon nanotube growth. Journal of nanoscience and nanotechnology. 2008 Nov;8(11):6170–7.
Duan, Haiming, et al. “Computational studies of small carbon and iron-carbon systems relevant to carbon nanotube growth.Journal of Nanoscience and Nanotechnology, vol. 8, no. 11, Nov. 2008, pp. 6170–77. Epmc, doi:10.1166/jnn.2008.sw12.
Duan H, Rosén A, Harutyunyan A, Curtarolo S, Bolton K. Computational studies of small carbon and iron-carbon systems relevant to carbon nanotube growth. Journal of nanoscience and nanotechnology. 2008 Nov;8(11):6170–6177.

Published In

Journal of nanoscience and nanotechnology

DOI

EISSN

1533-4899

ISSN

1533-4880

Publication Date

November 2008

Volume

8

Issue

11

Start / End Page

6170 / 6177

Related Subject Headings

  • Surface Properties
  • Particle Size
  • Nanotubes, Carbon
  • Nanotechnology
  • Nanoscience & Nanotechnology
  • Molecular Conformation
  • Models, Chemical
  • Materials Testing
  • Macromolecular Substances
  • Iron