Abstract
The encapsulation of C60 into single-wall carbon nanotubes (SWNTs) is studied by molecular mechanics and kinetic Monte Carlo trajectory calculations. van der Waals pair-potentialsexperimentally derived from the interaction of C60 with graphiteare used to calculate three-dimensional C60−SWNT potential energy surfaces. We discuss encapsulation via different reaction paths through open tube ends or sidewall defects and compare capture of ballistic C60 from the gas phase with encapsulation of C60 preadsorbed on the surface of SWNT ropes. Encapsulation of preadsorbed C60 is predicted to be the more likely process.
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