Abstract
We have investigated the cohesion and electronic structures of a metallic fullerene consisting of a single boron-substituted () molecule by performing a first-principles total-energy band-structure calculation. We have found that fullerenes are condensed exothermically and that a boron-induced metallic band appears above the valence bands of pristine . We have also found that the boron-induced state has the character of an acceptor state, indicating that substitutional in solid may act as an ‘‘acceptor fullerene.’’ The dispersion and the width of the boron-induced band have been found to be sensitive to the rotation of the fullerene.
- Received 18 February 1992
DOI:https://doi.org/10.1103/PhysRevB.46.1749
©1992 American Physical Society