物理化学学报 >> 2007, Vol. 23 >> Issue (05): 733-737.doi: 10.3866/PKU.WHXB20070521

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(BCO)+n(n=1-12)团簇的结构与稳定性

张静; 王艳宾; 武海顺   

  1. 山西师范大学化学与材料科学学院, 山西 临汾 041004
  • 收稿日期:2006-10-13 修回日期:2006-12-02 发布日期:2007-04-28
  • 通讯作者: 武海顺 E-mail:wuhs@mail.sxtu.edu.cn

Structure and Stability of the (BCO)+n (n=1-12) Clusters

ZHANG Jing; WANG Yan-Bin; WU Hai-Shun   

  1. School of Chemistry and Material Science, Shanxi Normal University, Linfen 041004, Shanxi Province, P. R. China
  • Received:2006-10-13 Revised:2006-12-02 Published:2007-04-28
  • Contact: WU Hai-Shun E-mail:wuhs@mail.sxtu.edu.cn

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.

关键词: (BCO)+n团簇, 密度泛函理论, 基态结构, 稳定性

Abstract: 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.

Key words: (BCO)+n clusters, Density functional theory, Ground state structure, Stability

MSC2000: 

  • O641