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  • 1.
    Haghighatpanah, Shayesteh
    et al.
    University of Borås, School of Engineering.
    Mohsenzadeh, Abas
    University of Borås, School of Engineering.
    Bolton, Kim
    University of Borås, School of Engineering.
    Amara, H
    Bichara, C
    Computational studies of catalyst-free single walled carbon nanotube growth2013In: Journal of Chemical Physics, ISSN 0021-9606, E-ISSN 1089-7690, Vol. 139, no 5, p. 054308-1Article in journal (Refereed)
    Abstract [en]

    Semiempirical tight binding (TB) and density functional theory (DFT) methods have been used to study the mechanism of single walled carbon nanotube (SWNT) growth. The results are compared with similar calculations on graphene. Both TB and DFT geometry optimized structures of relevance to SWNT growth show that the minimum energy growth mechanism is via the formation of hexagons at the SWNT end. This is similar to the result for graphene where growth occurs via the formation of hexagons at the edge of the graphene flake. However, due to the SWNT curvature, defects such as pentagons are more stable in SWNTs than in graphene. Monte Carlo simulations based on the TB energies show that SWNTs close under conditions that are proper for growth of large defect-free graphene flakes, and that a particle such as a Ni cluster is required to maintain an open SWNT end under these conditions. The calculations also show that the proper combination of growth parameters such as temperature and chemical potential are required to prevent detachment of the SWNTs from the Ni cluster or encapsulation of the cluster by the feedstock carbon atoms.

  • 2.
    Johansson, Erik
    et al.
    University of Borås, School of Engineering.
    Bolton, Kim
    University of Borås, School of Engineering.
    Ahlström, Peter
    University of Borås, School of Engineering.
    Water absorption in polyethylene under external electric fields2007In: Journal of Chemical Physics, ISSN 0021-9606, E-ISSN 1089-7690, Vol. 127, no 2Article in journal (Refereed)
  • 3.
    Johansson, Erik
    et al.
    University of Borås, School of Engineering.
    Bolton, Kim
    University of Borås, School of Engineering.
    Theodorou, Doros N.
    Ahlström, Peter
    University of Borås, School of Engineering.
    Formation of rodlike structure of water between oppositely charged ions in decane and polyethylene2007In: Journal of Chemical Physics, ISSN 0021-9606, E-ISSN 1089-7690, Vol. 127, no 19Article in journal (Refereed)
  • 4.
    Johansson, Erik
    et al.
    University of Borås, School of Engineering.
    Bolton, Kim
    University of Borås, School of Engineering.
    Theodorou, Doros N.
    Ahlström, Peter
    University of Borås, School of Engineering.
    Monte Carlo simulations of equilibrium solubilities and structure of water in n-alkanes and polyethylene2007In: Journal of Chemical Physics, ISSN 0021-9606, E-ISSN 1089-7690, Vol. 126, no 22Article in journal (Refereed)
  • 5. Zhu, Wuming
    et al.
    Rosén, Arne
    Bolton, Kim
    University of Borås, School of Engineering.
    Changes in single-walled carbon nanotube chirality during growth and regrowth2008In: Journal of Chemical Physics, ISSN 0021-9606, E-ISSN 1089-7690, Vol. 128, no 12Article in journal (Refereed)
1 - 5 of 5
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