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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Chemical Communications

Issue 22, 2010

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Icosahedral B₁₂-containing core–shell structures of B₈₀

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

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

DOI: 10.1039/C002954H
Received 11 Feb 2010, Accepted 17 Apr 2010
First published on the web 06 May 2010

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Abstract
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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.