INOR 929 |
| The discovery of carbon nanotubes and C-60 fullerenes has created an enormous impact on next generation nano devices. We investigate 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 found that the space confinement provided by the single wall nanotube encapsulating the buckyballs is of critical importance to this coalescence reaction. We also simulated the effects of Ni-particles on the coalescence process and found a significant reduction of the reaction initiation temperature in the presence of these catalysts. One important quantity is the energy barrier of forming a 4-membered ring between adjacent buckyballs. This barrier is lowered by 40% with the aid of Ni-catalysis. This research can help the community to gain better understanding of the complicated growth processes in fullerene systems. |
|
Theoretical and Computational Chemistry
9:00 AM-11:20 AM, Thursday, August 23, 2007 BCEC -- 208, Oral
Division of Inorganic Chemistry |