Dynamics of C₆₀ encapsulation into single-wall carbon nanotubes

Hendrik Ulbricht and Tobias Hertel

Fritz-Haber-Institut der Max-Planck-Gesellschaft, Faradayweg 4-6, 14195 Berlin, Germany

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-potentials - experimentally derived from the interaction of C₆₀ with graphite - are 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.