Change search
CiteExportLink to record
Permanent link

Direct link
Cite
Citation style
  • apa
  • harvard1
  • ieee
  • modern-language-association-8th-edition
  • vancouver
  • Other style
More styles
Language
  • de-DE
  • en-GB
  • en-US
  • fi-FI
  • nn-NO
  • nn-NB
  • sv-SE
  • Other locale
More languages
Output format
  • html
  • text
  • asciidoc
  • rtf
Computational studies of small carbon and iron-carbon systems relevant to carbon nanotube growth
Show others and affiliations
2008 (English)In: Journal of Nanoscience and Nanotechnology, ISSN 1533-4880, E-ISSN 1533-4899, Vol. 8, no 11, 6170-6177 p.Article in journal (Refereed)
Abstract [en]

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.

Place, publisher, year, edition, pages
American Scientific Publishers , 2008. Vol. 8, no 11, 6170-6177 p.
Keyword [en]
kolnanorör
Keyword [sv]
datormodellering, Energi och material
National Category
Materials Chemistry
Identifiers
URN: urn:nbn:se:hb:diva-2516DOI: 10.1166/jnn.2008.SW12Local ID: 2320/4436OAI: oai:DiVA.org:hb-2516DiVA: diva2:870610
Available from: 2015-11-13 Created: 2015-11-13

Open Access in DiVA

No full text

Other links

Publisher's full text

Search in DiVA

By author/editor
Bolton, Kim
By organisation
School of Engineering
In the same journal
Journal of Nanoscience and Nanotechnology
Materials Chemistry

Search outside of DiVA

GoogleGoogle Scholar

Altmetric score

Total: 67 hits
CiteExportLink to record
Permanent link

Direct link
Cite
Citation style
  • apa
  • harvard1
  • ieee
  • modern-language-association-8th-edition
  • vancouver
  • Other style
More styles
Language
  • de-DE
  • en-GB
  • en-US
  • fi-FI
  • nn-NO
  • nn-NB
  • sv-SE
  • Other locale
More languages
Output format
  • html
  • text
  • asciidoc
  • rtf