NOVEL NANO-DEVICE ANDSYMMETRYROLE IN CHEMICAL EVENT OF C₆₀ AND CARBON NANOTUBE COMPOSITE

The discovery of carbon nanotubes and C-60 fullerenes has created an enormous impact on next generation nano devices. Wepropose a new generation of fullerene nano-oscillators: a single-walled carbon nanotube with one buckyball inside with an operating frequency in the tens-of-gigahertz range. A quantitative characterization of energy dissipation channels in the peapod pair has been performed via molecular dynamics simulation. Edge effects are found to be the dominant cause of dynamic friction in the carbon-peapod oscillators. A comparative study on the energy dissipation also reveals the significant impact of temperature and impulse velocity on the frictional force.

Then we apply the recently developed Reactive Force Field (ReaxFF) to study the dynamics of tubular fullerene formation process starting from C₆₀-buckyball/nanotube peapod structures. We find that the space confinement provided by the single wall nanotube encapsulating the buckyballs is of critical importance to this coalescence reaction. More importantly, we propose one effective approach to break the symmetry fortuning theenergy barrier of forming a 4-membered ring between adjacent buckyballs. This research can help the community to gain better understanding of the complicateddynamic processes in fullerene systems.

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