Dynamical behavior of Borospherene: A Nanobubble

@article{MartnezGuajardo2015DynamicalBO,
  title={Dynamical behavior of Borospherene: A Nanobubble},
  author={Gerardo Mart{\'i}nez-Guajardo and Jos{\'e} Luis Cabellos and Andr{\'e}s D{\'i}az-Celaya and S. Pan and Rafael Islas and P. K. Chattaraj and T. Heine and G. Merino},
  journal={Scientific Reports},
  year={2015},
  volume={5}
}
The global minimum structure of borospherene (B40) is a cage, comprising two hexagonal and four heptagonal rings. Born-Oppenheimer Molecular Dynamics simulations show that continuous conversions in between six and seven membered rings take place. The activation energy barrier for such a transformation is found to be 14.3 kcal·mol−1. The completely delocalized σ- and π-frameworks, as well as the conservation of the bonding pattern during rearrangement, facilitate the dynamical behavior of B40… Expand
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