Change search
CiteExportLink to record
Permanent link

Direct link
Cite
Citation style
  • harvard-cite-them-right
  • apa
  • 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
The importance of strong carbon-metal adhesion for catalytic nucleation of single-walled carbon nanotubes
Show others and affiliations
2008 (English)In: Nano letters (Print), ISSN 1530-6984, E-ISSN 1530-6992, Vol. 8, no 2, p. 463-468Article in journal (Refereed) Published
Abstract [en]

Density functional theory is used to show that the adhesion between single-walled carbon nanotubes (SWNTs) and the catalyst particles from which they grow needs to be strong to support nanotube growth. It is found that Fe, Co, and Ni, commonly used to catalyze SWNT growth, have larger adhesion strengths to SWNTs than Cu, Pd, and Au and are therefore likely to be more efficient for supporting growth. The calculations also show that to maintain an open end of the SWNT it is necessary that the SWNT adhesion strength to the metal particle is comparable to the cap formation energy of the SWNT end. This implies that the difference between continued and discontinued SWNT growth to a large extent depends on the carbon-metal binding strength, which we demonstrate by molecular dynamics (MD) simulations. The results highlight that first principles computations are vital for the understanding of the binding strength's role in the SWNT growth mechanism and are needed to get accurate force field parameters for MD.

Place, publisher, year, edition, pages
American Chemical Society , 2008. Vol. 8, no 2, p. 463-468
Keywords [sv]
datormodellering, Energi och material
National Category
Engineering and Technology Materials Chemistry
Identifiers
URN: urn:nbn:se:hb:diva-2406DOI: 10.1021/nl072431mLocal ID: 2320/3553OAI: oai:DiVA.org:hb-2406DiVA, id: diva2:870500
Available from: 2015-11-13 Created: 2015-11-13 Last updated: 2018-01-08Bibliographically approved

Open Access in DiVA

No full text in DiVA

Other links

Publisher's full text

Authority records

Bolton, Kim

Search in DiVA

By author/editor
Bolton, Kim
By organisation
School of Engineering
In the same journal
Nano letters (Print)
Engineering and TechnologyMaterials Chemistry

Search outside of DiVA

GoogleGoogle Scholar

doi
urn-nbn

Altmetric score

doi
urn-nbn
Total: 192 hits
CiteExportLink to record
Permanent link

Direct link
Cite
Citation style
  • harvard-cite-them-right
  • apa
  • 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