title: Orbital hybridization and charge transfer in carbon nanopeapods.
abstract: 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 C60, rather than LUMO as previously proposed, with the nanotube states explains the peak at approximately 1 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.
authors.affiliation: School of Physics, Seoul National University, Seoul 151-747, Korea.
authors.forename: Youngmi
authors.initials: Y
authors.lastname: Cho
authors.forename: Seungwu
authors.initials: S
authors.lastname: Han
authors.forename: Gunn
authors.initials: G
authors.lastname: Kim
authors.forename: Hosik
authors.initials: H
authors.lastname: Lee
authors.forename: Jisoon
authors.initials: J
authors.lastname: Ihm