| (BCO)+n(n=1-12)团簇的结构与稳定性 |
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| 引用本文： | 张静,王艳宾,武海顺. (BCO)+n(n=1-12)团簇的结构与稳定性[J]. 物理化学学报, 2007, 23(5): 733-737. DOI: 10.3866/PKU.WHXB20070521 |
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| 作者姓名： | 张静 王艳宾 武海顺 |
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| 作者单位： | School of Chemistry and Material Science, Shanxi Normal University, Linfen 041004, Shanxi Province, P. R. China |
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| 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.
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| 关 键 词： | (BCO)+n团簇 密度泛函理论 基态结构 稳定性 |
| 收稿时间： | 2006-10-13 |
| 修稿时间： | 2006-10-132007-04-18 |
Structure and Stability of the (BCO)n+(n=1-12) Clusters |
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| ZHANG Jing,WANG Yan-Bin,WU Hai-Shun. Structure and Stability of the (BCO)n+(n=1-12) Clusters[J]. Acta Physico-Chimica Sinica, 2007, 23(5): 733-737. DOI: 10.3866/PKU.WHXB20070521 |
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| Authors: | ZHANG Jing WANG Yan-Bin WU Hai-Shun |
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| Affiliation: | School of Chemistry and Material Science, Shanxi Normal University, Linfen 041004, Shanxi Province, P. R. China |
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| 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. |
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| Keywords: | (BCO)_n~ clusters Density functional theory Ground state structure Stability |
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