Microscopic formation mechanism of nanotube peapods -: art. no. 185502

Using molecular dynamics calculations, we investigate the absorption of a C-60 molecule in a (10, 10) nanotube either through the open end or a large defect in the tube wall as possible scenarios for the hierarchical self-assembly of (C-60)(n) @(10, 10) nano-peapods. We find the absorption through a defect to be significantly more efficient than the end-on absorption. This process occurs most likely within a narrow launch velocity range for the fullerene that agrees well with the observed optimum temperature window for peapod formation.