• (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