• Fe55 cluster (similar like Ding et al. and Raty et al.), 1200 K and 1000 K
• Periodic boundary conditions, 25 Å cubic box
• “Buy” C30 cap, attach on Fe cluster surface
• At every 6 ps, feed with 10 more C2 feedstock molecules at random positions and with random velocities
• At that time, no block neutral algorithm available, trust that C2 molecules become neutral by attaching to the Fe cluster surface
• Start with slightly different initial positions of C2 molecules (in fact, only a single Cartesian coordinate is different by 0.1 Å)
•
Fe catalyzed SWNT nucleation