, Volume 53, Issue 1, pp 202-209

Isomerization of B6, B6 and B6 + clusters

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Abstract

The interconversions between isomers with the same spin multiplicity of neutral B6 and charged B6 and B6 + clusters have been investigated at the B3LYP/6-311+G* level of theory, including determination of the minimum energy pathways with transition states connecting the corresponding reactants and products. In dynamic calculations, 26 isomers were optimized, including 11 novel isomers. In order to further refine the energies, single-point B3LYP/6-311+G(3df) calculations were carried out on the corresponding B3LYP/6-311+G* geometries of all isomers of B6, B6 and B6 + and the corresponding isomerization transition states. The stability of each isomer of B6 (singlet and triplet states), B6 (doublet state) and B6 + (doublet state) was analyzed from both thermodynamic and dynamic viewpoints.