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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 shu

Structures and Stabilities of Borane and Guest Species Icosahedral Clusters

1.
School of Chemistry and Material Science, Shanxi Normal University, Linfen 　041004

Received Date: 16 July 2003
Available Online: 15 February 2004

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.
- cluster;Structure and stability;Nucleus independent chemical shift(NICS);Energy gap;Inclusion energy
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