Highly stable and symmetric boron caged B@Co12@B80 core-shell cluster

Jian-Tao Wang; Changfeng Chen; E. G. Wang; Ding-Sheng Wang; Mizuseki, H.; Kawazoe, Y.
March 2009
Applied Physics Letters;3/30/2009, Vol. 94 Issue 13, p133102
Academic Journal
The geometry, stability, and electronic properties of B@Co12@Bn and Co13@Bn 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.


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