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

doi:10.1063/1.3111444

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

New Industry Creation Hatchery Center (NICHe)

Research output: Contribution to journal › Article › peer-review

19 Citations (Scopus)

Abstract

The geometry, stability, and electronic properties of B@ Co₁₂ @ B_n0 and Co13 @ B_n0 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 language	English
Article number	133102
Journal	Applied Physics Letters
Volume	94
Issue number	13
DOIs	https://doi.org/10.1063/1.3111444
Publication status	Published - 2009

ASJC Scopus subject areas

Physics and Astronomy (miscellaneous)

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10.1063/1.3111444

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title = "Highly stable and symmetric boron caged B@ Co12 @ B80 core-shell cluster",

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.",

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T1 - Highly stable and symmetric boron caged B@ Co12 @ B80 core-shell cluster

AU - Wang, Jian Tao

AU - Chen, Changfeng

AU - Wang, E. G.

AU - Wang, Ding Sheng

AU - Mizuseki, H.

AU - Kawazoe, Y.

PY - 2009

Y1 - 2009

N2 - 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.

AB - 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.

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

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