Articles

Science China Chemistry

, Volume 53, Issue 1, pp 202-209

Isomerization of B6, B6 and B6 + clusters

  • GongMin WeiAffiliated withDepartment of Physics, Capital Normal University
  • , ZhiFeng PuAffiliated withState Key Laboratory of Explosion Science and Technology, Beijing Institute of Technology
  • , Rong ZouAffiliated withCenter for Computational Quantum Chemistry, South China Normal University
  • , GuoLiang LiAffiliated withState Key Laboratory of Explosion Science and Technology, Beijing Institute of TechnologyCenter for Computational Quantum Chemistry, South China Normal University
  • , Qiong LuoAffiliated withState Key Laboratory of Explosion Science and Technology, Beijing Institute of TechnologyCenter for Computational Quantum Chemistry, South China Normal University Email author 

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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.

Keywords

B6 transition state intrinsic reaction coordinate barrier height