Journal
PHYSICAL REVIEW LETTERS
Volume 90, Issue 10, Pages -Publisher
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevLett.90.106402
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We investigate the electronic structure of the fullerenes encapsulated inside carbon nanotubes, the so-called nanopeapods, using the first-principles study. The orbital hybridization of LUMO + 1 (the state above the lowest unoccupied molecular orbital) of C-60, rather than LUMO as previously proposed, with the nanotube states explains the peak at similar to1 eV in recent scanning-tunneling-spectroscopy (STS) data. For the endohedral metallofullerenes nested in the strained nanotube, the charge transfer shifts the relative energy levels of the different states and produces a spatial modulation of the energy gap in agreement with another STS experiment.
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