The geometric configurations, electronic structures and vibrational frequencies of the (BCO)_n~+(n=1-12) were calculated with B3LYP method at 6-31G* level.

• 用密度泛函理论(DFT)的B3LYP方法；在6-31G~*水平上对(BCO)_n~+(n=1-12)团簇的几何结构、电子结构、振动频率等性质进行了理论研究.