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中文摘要：
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．结果表明，（BCO）n^＋团簇的基态结构均为羰基端配位（μ1-CO）结构，且含三元环和五元环数目越多或四元环和六元环的数目越少，相应的结构越稳定．能量分析得到，n为奇数的（BCO）n^＋团簇比n为偶数的稳定．
英文摘要：
The geometric configurations, electronic structures and vibrational frequencies of the （BCO）n^＋（n=1-12） were calculated with B3LYP method at 6-31G^ ＊ level. The result revealed that the ground states of the clusters favor three- and five-member rings and disfavored four- and six-member rings in the framework, in which all the carbonyls were terminal. Energy analysis exhibited that the （BCO）n^＋ with odd n was more stable than that with even n.
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