%A Zhang Cai-Yun;Wu Hai-Shun
%T Structures and Stabilities of Borane and Guest Species Icosahedral Clusters
%0 Journal Article
%D 2004
%J Acta Phys. -Chim. Sin.
%R 10.3866/PKU.WHXB20040202
%P 118-122
%V 20
%N 02
%U {http://www.whxb.pku.edu.cn/CN/abstract/article_25407.shtml}
%8 2004-02-15
%X 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.