The geometry, stability, and electronic properties of B@ Co12 @ Bn0 and Co13 @ Bn0 clusters with a wide range n=55 up to 92 are studied by ab initio calculations. We find that B@ Co12 @ B80 and Co13 @ B80 with closed B80 shell are two stable magic clusters with nearly perfect icosahedral symmetry, and B@ Co12 @ B80 is more stable than Co13 @ B80 energetically. The strong core-shell bonding yields a very large energy gain of ∼30 eV. This high stability is attributed to the favorable closed-shell atomic and electronic structures. The B@ Co12 @ B80 exhibits a large highest occupied and lowest unoccupied energy gap (0.96 eV) that is close to the value for isolated B80 fullerene.
ASJC Scopus subject areas
- Physics and Astronomy (miscellaneous)