Icosahedral B12-containing core-shell structures of B80.
Low-lying icosahedral (I(h)) B(12)-containing structures of B(80) are explored, and a number of core-shell isomers are found to have lower energy than the previous predicted B(80) fullerene. The structural transformation of boron clusters from tubular structure to core-shell structure may occur at a critical size less than B(80).
Li
Hui
H
Department of Chemistry, University of Nebraska-Lincoln, Lincoln, Nebraska 68588, USA.
Shao
Nan
N
Shang
Bo
B
Yuan
Lan-Feng
LF
Yang
Jinlong
J
Zeng
Xiao Cheng
XC