| 硼氢及客体二十面体簇合物的结构和稳定性 |
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| 引用本文： | 张彩云,武海顺.硼氢及客体二十面体簇合物的结构和稳定性[J].物理化学学报,2004,20(2):118-122. |
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| 作者姓名： | 张彩云 武海顺 |
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| 作者单位： | School of Chemistry and Material Science, Shanxi Normal University, Linfen 041004 |
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| 基金项目： | 教育部骨干教师资助计划项目，山西省自然科学基金(20011015)资助项目~~ |
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| 摘 要： | 在(n=0、－1、－2、－3、－4)簇合物几何构型及稳定性研究的基础上,进一步对它的各种内含式和外 接式二十面体簇合物(X@B12H122－和XB12H122－,X=H0/＋、Li0/＋、He、Ne、Be0/2＋、Na＋、Mg2＋)进行了优化和 计 算.发现在内含式结构X@ B12H122－中,当X=Li＋、Be2＋、Mg2＋时,构型较稳定;在外接式结构中, XB12H122－(C3v)结构比XB12H122－(C2v)的结构稳定.通过IRC计算,确定XB12H122－(C2v)是X与B12H122－作用生成产物XB12H122－(C3v)的一种过渡态.
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| 关 键 词： | 簇合物 结构和稳定性 核独立化学位移 能隙 包含能 |
| 收稿时间： | 2003-07-16 |
| 修稿时间： | 2003年7月16日 |
Sructures and Stabilities of Borane and Guest Species Icosahedral Clusters |
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| Zhang Cai Yun Wu Hai Shun.Sructures and Stabilities of Borane and Guest Species Icosahedral Clusters[J].Acta Physico-Chimica Sinica,2004,20(2):118-122. |
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| Authors: | Zhang Cai Yun Wu Hai Shun |
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| Institution: | School of Chemistry and Material Science, Shanxi Normal University, Linfen 041004 |
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| Abstract: | The equilibrium geometries and stabilities of (n=0,-1,-2,-3,-4) clusters are predicted by B3LYP/6 311G computations,at the same level,endo and exo icosahedral clusters (X@ and ,X=H0/ ,Li0/ ,He,Ne,Be0/2 ,Na ,Mg2 ) are discussed.It is found that the endo icosahedral clusters (X@,X=Li ,Be2 ,Mg2 ) are energetically favorable than the other exo icosahedral clusters,and the exo icosahedral clusters () are more stable than that of () structures,which are demonstrated by a transition state from IRC calculations. |
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| Keywords: | cluster Structure and stability Nucleus independent chemical shift(NICS) Energy gap Inclusion energy |
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