Acta Phys. -Chim. Sin. ›› 2004, Vol. 20 ›› Issue (02): 118-122.doi: 10.3866/PKU.WHXB20040202

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Structures and Stabilities of Borane and Guest Species Icosahedral Clusters

Zhang Cai-Yun;Wu Hai-Shun   

  1. School of Chemistry and Material Science, Shanxi Normal University, Linfen  041004
  • Received:2003-07-16 Revised:2003-09-08 Published:2004-02-15
  • Contact: Wu Hai-Shun E-mail:wuhs@dns.sxtu.edu.cn

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.

Key words: cluster, Structure and stability, Nucleus independent chemical shift(NICS), Energy gap, Inclusion energy