
Structures and Stabilities of Borane and Guest Species Icosahedral Clusters
Zhang CaiYun;Wu HaiShun
Acta Phys. Chim. Sin.
2004, 20 (02):
118122.
DOI: 10.3866/PKU.WHXB20040202
The equilibrium geometries and stabilities of (n=0,－1,－2,－3,－4) clusters are predicted by B3LYP/6311G computations, at the same level, endoand exoicosahedral clusters (X@ B12H122－ and X B12H122－,X=H0/＋,Li0/＋,He,Ne,Be0/2＋,Na＋,Mg2＋) are discussed. It is found that the endoicosahedral clusters (X@ B12H122－,X=Li＋,Be2＋,Mg2＋) are energetically favorable than the other exoicosahedral clusters, and the exoicosahedral 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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