Abstract
28 isomers of B9 (1-10), B9+ (1 +-8+) and B9- (1--10 -) clusters, including five isomers reported previously, have been optimized at the B3LYP/6-311+G* and MP2/6-311+G* levels of theory. To confirm the global minimum, some low-energy isomers were recalculated with CCSD(T)/AVDZ method. The CCSD(T)/AVDZ results suggest that B9, B 9+ and B9- clusters have their global minima to be the D7h-symmetry heptagonal bipyramid structure 2, the Cs-symmetry wheel-shaped structure 1+ and the Dgh-symmetry planar wheel-shaped structure 1-, respectively. Natural bond orbital analysis suggests that multi-centered σ bonds and delocalized π bonding play an important role in stabilizing the most stable isomers of all the B9/B9+/B 9- clusters. The bonding nature and aromaticity of all the clusters are discussed according to their nucleus-independent chemical shifts. Moreover, the adiabatic ionization potentials and electron affinities are also calculated for various B9 isomers, which express a proof for the clusters' stability.
Original language | English |
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Pages (from-to) | 771-782 |
Number of pages | 12 |
Journal | Revue Roumaine de Chimie |
Volume | 55 |
Issue number | 11-12 |
Publication status | Published - Nov 2010 |