| (RXN)4与(XNR)4立方簇合物的稳定性 |
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| 引用本文： | 武海顺. (RXN)4与(XNR)4立方簇合物的稳定性[J]. 山西师范大学学报：自然科学版, 2003, 17(1): 53-59 |
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| 作者姓名： | 武海顺 |
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| 作者单位： | 山西师范大学化学与材料科学学院 山西临汾041004 |
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| 基金项目： | 山西省自然科学基金，教育部骨干教师资助计划，山西省留学回国人员基金项目 . |
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| 摘 要： | 用密度泛函理论DFT ,在B3LYP/CEP 1 2 1G水平上 ,对 (RXN) 4 (X =C ,Si,Ge ,Sn,Pb ;R =H ,CH3,C(CH3) 3,Si(CH3) 3,C6H5)立方簇合物的几何构型、电子结构、振动光谱和化学键性质进行了研究 .结果表明 ,(RXN) 4 的稳定性较差 ,(XNR) 4 的 5种结构的稳定性顺序为 :(PbNR) 4>(SnNR) 4 >(GeNR) 4 >(SiNR) 4 >(CNR) 4 .
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| 关 键 词： | 立方簇 DFT方法 结构 化学键 |
| 文章编号： | 1009-4490(2003)01-0053-07 |
| 修稿时间： | 2002-11-12 |
Structure and Chemical Bonding Behavior of (XNR)4 Cubic Clusters |
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| WU Hai shun. Structure and Chemical Bonding Behavior of (XNR)4 Cubic Clusters[J]. Journal of Shanxi Teachers University, 2003, 17(1): 53-59 |
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| Authors: | WU Hai shun |
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| Affiliation: | WU Hai shun |
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| Abstract: | The optimized geometries, infrared spectra and bonding behavior of (XNR) 4(X=C,Si,Ge,Sn,Pb;R=H,CH 3,C(CH 3) 3,Si(CH 3) 3,C 6H 5) cubic clusters and their fragments (XNR) 2 were investigated using B3LYP(DFT) method at compact effective potential (CEP 121G) level for the first time. The results show that the structure of (XNR) 4 is not stable as X=C, the stability of (XNH) 4 is the lowest as R=H. For the same substituent R, the stability of cubic clusters were as following: (PbNR) 4>(SnNR) 4>(GeNR) 4>(SiNR) 4>(CNR) 4. |
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| Keywords: | XNR)_4 cubic clusters DFT method Structure Chemical bond |
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