Icosahedral B12-containing core–shell structures of B80

Hui Li; Nan Shao; Bo Shang; Lan-Feng Yuan; Jinlong Yang; Xiao Cheng Zeng

doi:10.1039/C002954H

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Icosahedral B₁₂-containing core–shell structures of B₈₀†

Hui Li,^a Nan Shao,^a Bo Shang,^b Lan-Feng Yuan,*^b Jinlong Yang^b and Xiao Cheng Zeng*^a

Author affiliations

* Corresponding authors

^a Department of Chemistry, University of Nebraska-Lincoln, Lincoln, Nebraska, USA
E-mail: xczeng@phase2.unl.edu

^b Hefei National Laboratory for Physical Sciences at the Microscale, University of Science and Technology of China, Hefei, Anhui, China
E-mail: yuanlf@ustc.edu.cn

Abstract

Low-lying icosahedral (I_h) B₁₂-containing structures of B₈₀ are explored, and a number of core–shell isomers are found to have lower energy than the previous predicted B₈₀ fullerene. The structural transformation of boron clusters from tubular structure to core–shell structure may occur at a critical size less than B₈₀.

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Supplementary files

Fig. SI-1, Fig. SI-2, and Fig. SI-3 PDF (852K)

Article information

DOI: https://doi.org/10.1039/C002954H
Article type: Communication
Submitted: 11 Feb 2010
Accepted: 17 Apr 2010
First published: 06 May 2010

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Chem. Commun., 2010,46, 3878-3880

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Icosahedral B₁₂-containing core–shell structures of B₈₀

H. Li, N. Shao, B. Shang, L. Yuan, J. Yang and X. C. Zeng, Chem. Commun., 2010, 46, 3878 DOI: 10.1039/C002954H

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