Science China Chemistry

, Volume 53, Issue 1, pp 202–209

Isomerization of B6, B6 and B6+ clusters

  • GongMin Wei
  • ZhiFeng Pu
  • Rong Zou
  • GuoLiang Li
  • Qiong Luo
Articles

DOI: 10.1007/s11426-010-0036-9

Cite this article as:
Wei, G., Pu, Z., Zou, R. et al. Sci. China Chem. (2010) 53: 202. doi:10.1007/s11426-010-0036-9

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

B6transition stateintrinsic reaction coordinatebarrier height

Copyright information

© Science in China Press and Springer Berlin Heidelberg 2010

Authors and Affiliations

  • GongMin Wei
    • 1
  • ZhiFeng Pu
    • 2
  • Rong Zou
    • 3
  • GuoLiang Li
    • 2
    • 3
  • Qiong Luo
    • 2
    • 3
  1. 1.Department of PhysicsCapital Normal UniversityBeijingChina
  2. 2.State Key Laboratory of Explosion Science and TechnologyBeijing Institute of TechnologyBeijingChina
  3. 3.Center for Computational Quantum ChemistrySouth China Normal UniversityGuangzhouChina