Microscopic Formation Mechanism of Nanotube Peapods

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 $({\mathrm{C}}_{60}{)}_n@(10,10)$ “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.