Nucleation of single-walled carbon nanotubes on catalyst particles: MD and electronic structure calculations

Abstract Submitted to the ;

Nucleation of single-walled carbon nanotubes on catalyst particles: MD and electronic structure calculations

Feng Ding¹, Arne Rosén¹, Kim Bolton¹,²

¹ Experimental Physics, School of Physics and Engineering Physics, Göteborg University and Chalmers University of Technology, SE-412 96, Göteborg, Sweden,
² School of Engineering, University College of Borås, SE-50190, Borås Sweden
Contact e-mail: fengding@fy.chalmers.se

Metal catalyzed single-walled carbon nanotube (SWNT) nucleation was studied by classical molecular dynamics (MD) and electronic structure theory. The simulations revealed the atomic-level mechanism for SWNT nucleation on metal catalyst particles. The SWNTs nucleate between 800 K and 1400 K, [1] which is the same temperature interval used for chemical vapor deposition (CCVD) experiments. Also, in agreement with experimental results the nucleated SWNT has same diameter with the catalyst particle [2]. The studies also show that a highly supersaturated carbon concentration in the catalyst particle is needed to initiate the nucleation process. [1] Based on the simulations a detailed Vapor-Liquid-Solid (VLS) growth model was developed for both liquid and solid catalyst particles. [1, 3] Furthermore, MD and electronic structure theory studies indicate that the catalyst particle must be able to maintain an open end of the growing SWNT in order to be suitable for growth.

References:
[1] F. Ding, K. Bolton and A. Rosén, J. Phys. Chem. B, 108, 17369-17377 (2004).
[2] F. Ding, A. Rosén, and K. Bolton, J. Chem. Phys., 121, 2775-2779 (2004).
[3] F. Ding, A. Rosen, and K. Bolton, Chem. Phys. Lett., 393, 309-313 (2004).

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