Abstract
We report total-energy electronic structure calculations that provide energetics of encapsulation of in the carbon nanotube and electronic structures of the resulting carbon peapods. We find that the encapsulating process is exothermic for the nanotube, whereas the processes are endothermic for the and nanotubes, indicative that the minimum radius of the nanotube for the encapsulation is 6.4 Å. We also find that the is a metal with multicarriers each of which distributes either along the nanotube or on the chain. This unusual feature is due to the nearly free electron state that is inherent to hierarchical solids with sufficient space inside.
- Received 12 January 2001
DOI:https://doi.org/10.1103/PhysRevLett.86.3835
©2001 American Physical Society