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(02): 118-122.
doi:
10.3866/PKU.WHXB20040202
Citation: Zhang Cai-Yun, Wu Hai-Shun. Structures and Stabilities of Borane and Guest Species Icosahedral Clusters[J]. Acta Physico-Chimica Sinica, 2004, 20(02): 118-122. doi: 10.3866/PKU.WHXB20040202
Citation: Zhang Cai-Yun, Wu Hai-Shun. Structures and Stabilities of Borane and Guest Species Icosahedral Clusters[J]. Acta Physico-Chimica Sinica, 2004, 20(02): 118-122. doi: 10.3866/PKU.WHXB20040202
硼氢及客体二十面体簇合物的结构和稳定性
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.
English
Structures and Stabilities of Borane and Guest Species Icosahedral Clusters
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@ B12H122－ and X B12H122－,X=H0/＋,Li0/＋,He,Ne,Be0/2＋,Na＋,Mg2＋) are discussed. It is found that the endo-icosahedral clusters (X@ B12H122－,X=Li＋,Be2＋,Mg2＋) are energetically favorable than the other exo-icosahedral clusters, and the exo-icosahedral clusters B12H122－(C3v) are more stable than that of B12H122－(C2v) structures, which are demonstrated by a transition state from IRC calculations.
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