Structure and stability of the C-doped boron fullerenes B60C12 and B80C12 with quasi-planar pentacoordinated cage carbon atoms: a quantum-chemical study

摘要

The novel stable C-doped boron fullerenes B60C12 and B80C12 with quasi-planar pentacoordinated cage carbon atoms have been computationally designed using DFT B3LYP/6-311+G(d,p) and M06/6-311+G(d,p) methods.