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Calculating carbon nanotube-catalyst adhesion strengths
Department of Physics, Condensed Matter Theory Group, Uppsala University.
Department of Physics, Condensed Matter Theory Group, Uppsala University.
Physics Department, Göteborg University.
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2007 (English)In: Physical Review B. Condensed Matter and Materials Physics, ISSN 1098-0121, E-ISSN 1550-235X, Vol. 75, no 11Article in journal (Refereed) Published
Abstract [en]

Density-functional theory is used to assess the validity of modeling metal clusters as single atoms or rings of atoms when determining adhesion strengths between clusters and single-walled carbon nanotubes (SWNTs). Representing a cluster by a single atom or ring gives the correct trends in SWNT-cluster adhesion strengths (Fe≈Co>Ni), but the single-atom model yields incorrect minimum-energy structures for all three metals. We have found that this is because of directional bonding between the SWNT end and the metal cluster, which is captured in the ring model but not by the single atom. Hence, pairwise potential models that do not describe directional bonding correctly, and which are commonly used to study these systems, are expected to give incorrect minimum-energy structures

Place, publisher, year, edition, pages
2007. Vol. 75, no 11
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URN: urn:nbn:se:ltu:diva-7423DOI: 10.1103/PhysRevB.75.115419Local ID: 5cd21846-df0d-493a-8d8d-258df1de37cbOAI: oai:DiVA.org:ltu-7423DiVA, id: diva2:980312
Note
Upprättat; 2007; Bibliografisk uppgift: Article number 115419; 20130302 (andbra)Available from: 2016-09-29 Created: 2016-09-29 Last updated: 2017-11-24Bibliographically approved

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