Bulletin of the Chemical Society of Japan
Online ISSN : 1348-0634
Print ISSN : 0009-2673
ISSN-L : 0009-2673
Ab Initio Study of Neutral and Cationic B12 and B13 Clusters
Hiroshi KatoKoichi YamashitaKeiji Morokuma
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1993 Volume 66 Issue 11 Pages 3358-3361

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Abstract

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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© 1993 The Chemical Society of Japan
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