1993 Volume 66 Issue 11 Pages 3358-3361
The geometries, electronic structures, and energies of the neutral and cationic B12 and B13 clusters were investigated by the ab initio molecular orbital method. Several planar and non-planar stationary structures were optimized for neutrals and cations of each cluster size. A characteristic C2v cyclic form with one atom in the middle was found to be stable for each cluster. While the D5d icosahedral B12+ was found to be the most stable, the triplet D5d icosahedral B12 was stable but energetically unfavorable than the C2v cyclic B12. All the three-dimensional structures considered for B13 and B13+ clusters were unstable.
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