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Structures and Stabilities of Borane and Guest Species Icosahedral Clusters
Zhang Cai-Yun;Wu Hai-Shun
Acta Phys. -Chim. Sin.
2004, 20 (02):
118
-122.
DOI: 10.3866/PKU.WHXB20040202
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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