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Calculating carbon nanotube: catalyst adhesion strengths
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2007 (English)In: Physical Review B Condensed Matter, ISSN 0163-1829, E-ISSN 1095-3795, Vol. 75Article in journal (Refereed)
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 approximate to 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
American Physical Society , 2007. Vol. 75
Keyword [en]
modelering, kolnanorör
Keyword [sv]
Energi och material
National Category
Engineering and Technology
Identifiers
URN: urn:nbn:se:hb:diva-2305DOI: 10.1103/PhysRevB.75.115419Local ID: 2320/2982ISBN: 115419 (print)OAI: oai:DiVA.org:hb-2305DiVA: diva2:870395
Available from: 2015-11-13 Created: 2015-11-13

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Publisher's full texthttp://www.ruf.rice.edu/~biy/Selected%20papers/07PRB_catalyst.pdf

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