•  (10,10) open-ended armchair tube fragment (easy to form wobbling C2 units) C100
• Target temperatures: 1500 K, 2000 K, 2500 K, 3000 K
• Fe0, Fe10, and Fe20 systems to model varying Fe concentration • 3 trajectories each, hence 3 x 4 (temperatures) x 3 (Fe concentration) = 36 trajectories total • 20 C2 molecules as feedstock randomly positioned on top over open-ended SWNT fragment • 9.6 ps simulation runtime, analysis of: a) stoichiometry (growth), b) number and type of nearest Fe neighbors (C2 aggregation, Fe clustering), c) Mulliken charges
Fe catalyzed SWNT growth: Easier
G. Zheng, S. Irle, K. Morokuma, JNN (submitted)