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Träfflista för sökning "LAR1:uu ;lar1:(ltu);lar1:(gu);pers:(Rosen Arne 1939)"

Search: LAR1:uu > Luleå University of Technology > University of Gothenburg > Rosen Arne 1939

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  • Larsson, Peter, 1979-, et al. (author)
  • Calculating carbon nanotube–catalyst adhesion strengths
  • 2007
  • In: Physical Review B. Condensed Matter and Materials Physics. - : American Physical Society. - 1098-0121 .- 1550-235X. ; 75:11
  • Journal article (peer-reviewed)abstract
    • 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.
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Type of publication
journal article (2)
Type of content
peer-reviewed (2)
Author/Editor
Rosen, Arne, 193... (2)Undo refine
Ahuja, Rajeev (2)
Larsson, Andreas (2)
Bolton, Kim, 1964 (2)
Duan, HaiMing (2)
Larsson, Peter (1)
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Ding, Feng, 1970 (1)
Ding, Feng (1)
Larsson, Peter, 1979 ... (1)
Yakubson, Boris I. (1)
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University
University of Gothenburg  (2)Undo refine
Uppsala University (2)
Luleå University of Technology  (2)Undo refine
University of Borås (2)
Language
English (2)
Research subject (UKÄ/SCB)
Natural sciences (2)
Engineering and Technology (1)

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