DFT and tight binding Monte Carlo calculations related to single-walled carbon nanotube nucleation and growth Original Research Article

Density-functional theory (DFT) calculations for idealized nucleation processes of (5, 5) and (10, 0) single-walled carbon nanotubes (SWCNTs) on a 55 atom nickel cluster (Ni55) showed that it requires a larger chemical potential to grow a carbon island (w