AVS 51st International Symposium
    Nanometer-scale Science and Technology Tuesday Sessions
       Session NS-TuM

Paper NS-TuM4
Theoretical Study of Catalytic Growth Single-Walled Carbon Nanotubes

Tuesday, November 16, 2004, 9:20 am, Room 213D

Session: Nanotube Processing and Composite Materials
Presenter: A. Rosen, Goteborg University and Chalmers, Sweden
Authors: F. Ding, Goteborg University and Chalmers, Sweden
K. Bolton, Goteborg University and Chalmers, Sweden
A. Rosen, Goteborg University and Chalmers, Sweden
Correspondent: Click to Email
Molecular dynamics (MD) simulations based on an empirical potential energy surface (PES) were used to study iron catalyzed nucleation and growth of single-walled carbon nanotubes (SWNTs). The simulations show that SWNTs grow from the iron-carbide particle at temperatures between 800 and 1400 K, whereas graphene sheets encapsulate the particle at temperatures below 600 K and a three-dimensional (3D) soot-like structure is formed above 1600 K. The simulations also reveal other details of the growth mechanism. For example, it is seen that the growing SWNT maintains an open end on the FeC particle due to the strong bonding between the SWNT end atoms and the particle. The SWNT-particle enthalpy is minimized when the SWNT and FeC cluster have similar diameters. This leads to the growth of SWNTs that have similar diameters to the metal clusters, as has been seen experimentally.