Electronic structures of solid ${\mathrm{BC}}_{59}$

We have investigated the cohesion and electronic structures of a metallic fullerene consisting of a single boron-substituted ${\mathrm{C}}_{60}$ (${\mathrm{BC}}_{59}$) molecule by performing a first-principles total-energy band-structure calculation. We have found that ${\mathrm{BC}}_{59}$ fullerenes are condensed exothermically and that a boron-induced metallic band appears above the valence bands of pristine ${\mathrm{C}}_{60}$. We have also found that the boron-induced state has the character of an acceptor state, indicating that substitutional ${\mathrm{BC}}_{59}$ in solid ${\mathrm{C}}_{60}$ 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.