The nucleation of carbon nanotubes (CNTs) on catalyst cluster surfaces was studied by molecular dynamics

(MD) simulation, Density Functional (DFT) calculations and the classical crystal nucleation theory. Two

important necessary conditions for CNT growth, weak tube wall-catalyst interaction and strong carbon

dangling bind-catalyst interaction, were identified and vilified by both DFT calculation and MD simulations.

Starting from the screw dislocation model, detailed analysis together with ab initio calculations lead to a

conclusion that SWNT growth rate is proportional to the tube chiral angle. This appears in surprising

agreement with experimental data widely observed.

Publications:Including 1 in PNAS, 3 in Phys. Rev. Lett, 2 in Nano Lett., 1 in JACS ,total publications about 50

F. Ding, A. R. Harutyunyan, B. I. Yakobson, Dislocation Theory of Chirality Controlled Carbon Nanotube

Growth, Proc. Natl. Acad. Sci, 106, 2506-2509 (2009)

F. Ding, P. Larsson, J. A. Larsson, R. Ahuja, H. Duan, A. Rosén, K. Bolton, K., The Importance of Strong

Carbon-Metal Adhesion for Catalytic Nucleation of Single-Walled Carbon Nanotubes, NanoLett., 8, 463-368 2008

F Ding, K. Jiao, Y. Lin, and B. I. Yakobson, How Evaporating Carbon Nanotubes Retain Their Perfection?

NanoLett. 7, 681 (2007).

? F Ding, K. Jiao, M. Wu, and B. I. Yakobson, Pseudoclimb and dislocation dynamics in superplastic nanotubes,

Phys. Rev. Lett. 98, 075503 (2007)