Icosahedral B₁₂-containing core–shell structures of B₈₀

Authors

Hui Li, University of Nebraska-LincolnFollow
Nan Shao, University of Nebraska-LincolnFollow
Bo Shang, University of Science and Technology of China
Lan-Feng Yuan, University of Science and Technology of ChinaFollow
Jinlong Yang, University of Science and Technology of China
Xiao Cheng Zeng, University of Nebraska-LincolnFollow

Date of this Version

2010

Citation

Chem. Commun., 2010, 46, 3878–3880

Comments

Used by permission.

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.