The encapsulation of C 60 into single-wall carbon nanotubes (SWNTs) is studied by molecular mechanics and kinetic Monte Carlo trajectory calculations. van der Waals pair-potentials experimentally derived from the interaction of C 60 with graphite are used to calculate three-dimensional C 60 −SWNT potential energy surfaces. We discuss encapsulation via different reaction paths through open tube ends or sidewall defects and compare capture of ballistic C 60 from the gas phase with encapsulation of C 60 preadsorbed on the surface of SWNT ropes. Encapsulation of preadsorbed C 60 is predicted to be the more likely process.
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Ulbricht et al. (2003) studied this question.
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