Monte Carlo Studies of C₆₀- and C₇₀-Peapods

Abstract

We present results of Monte Carlo simulations of chains of C₆₀ and chains of C₇₀ molecules encapsulated in a single-walled carbon nanotube (SWCNT). We observe the changes in the configuration of the fullerene molecules when varying tube radius and temperature. In particular, the evolution of the pair correlation functions reveal a transition from linear harmonic chain behavior to a hard-sphere liquid upon heating, demonstrating the possibility of tuning properties of C₆₀- and C₇₀@SWCNT peapods with radius and temperature.

Keywords:

• Fullerenes
• peapods
• one-dimensional systems
• Monte Carlo simulations
• dynamical properties

Acknowledgments

Helpful discussions with K. H. Michel, P.-A. Albouy and C. Bousige are gratefully acknowledged. This work was financially supported by the Research Foundation-Flanders (FWO-Vl).