Abstract
We use structure-optimization techniques to study the equilibrium packing of fullerenes in carbon nanotube peapods. Our results for nanotubes containing ${\mathrm{C}}_{n}$ fullerenes with $60\ensuremath{\leqslant}n\ensuremath{\leqslant}84$ atoms indicate that the fullerenes are more densely packed in the nanotubes than in the bulk crystal, in agreement with experimental data. We find that the reduction of the interfullerene distance, as well as a structural relaxation of fullerenes and nanotubes, results from a high internal pressure within the peapods, suggesting the use of nanotubes as nanoscale autoclaves for chemical reactions.
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