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

Jian Tao Wang, Changfeng Chen, E. G. Wang, Ding Sheng Wang, H. Mizuseki, Y. Kawazoe

Research output: Contribution to journalArticlepeer-review

18 Citations (Scopus)

Abstract

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.

Original languageEnglish
Article number133102
JournalApplied Physics Letters
Volume94
Issue number13
DOIs
Publication statusPublished - 2009 Apr 15

ASJC Scopus subject areas

  • Physics and Astronomy (miscellaneous)

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