Carbon metal interactions and epitaxy in nanotube growth: Towards chirality-selected nanotube production

POSTER

Abstract

The nucleation of carbon nanotubes (CNTs) on catalyst cluster surfaces was studied by both molecular dynamics (MD) simulation and density functional theory (DFT) calculations. The analysis reveals the two important necessary conditions for the CNT growth: (i) weak tube wall-catalyst interaction and (ii) strong carbon dangling bond-catalyst interaction. A model of CNT growth is proposed to explain the efficiency of the catalyst and the chirality-selective nucleation of carbon nanotubes. [1] F. Ding, et al. J. Phys. Chem. B 108, 17369 (2004). [2] F. Ding, et al. J. Chem. Phys. 121, 2775 (2004). [3] F. Ding, et al. Nanotechnology 17, 543 (2006). [4] F. Ding, et al. Carbon 43, 2215 (2005).

Authors

  • Feng Ding

    • MS\&MS Dept., Rice University, 6100 Main street, Houston TX 770005

  • Peter Larsson

    • Condensed Matter Theory Group, Department of Physics, Uppsala University, Box 530, SE-751 21 Uppsala, Sweden

  • J. Andreas Larsson

    • Tyndall National Institute, University College Cork, Lee Maltings, Prospect Row, Cork, Ireland

  • Rajeev Ahuja

    • Condensed Matter Theory Group, Department of Physics, Uppsala University, Box 530, SE-751 21 Uppsala, Sweden

  • Arne Ros\'en

    • Physics Department, G\"oteborg University, SE-412 96, G\"oteborg, Sweden

  • Kim Bolton

    • Physics Department, G\"oteborg University, SE-412 96, G\"oteborg, Sweden

  • Boris I. Yakonson

    • MS\&MS Dept., Rice University, 6100 Main street, Houston TX 770005