AB-INITIO STUDY OF NEUTRAL AND CATIONIC-B-12 AND CATIONIC-B-13 CLUSTERS

The geometries, electronic structures, and energies of the neutral and cationic B-12 and B-13 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 D-5d icosahedral B-12+ was found to be the most stable, the triplet D5d icosahedral B-12 was stable but energetically unfavorable than the C2v cyclic B-12. All the three-dimensional structures considered for B-13 and B-13+ clusters were unstable.