Icosahedral B12-containing core-shell structures of B80.

  title={Icosahedral B12-containing core-shell structures of B80.},
  author={Hui Li and Nan Shao and Bo Shang and L Yuan and Jinlong Yang and Xiao Cheng Zeng},
  journal={Chemical communications},
  volume={46 22},
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).