Dynamical behavior of Borospherene: A Nanobubble

The global minimum structure of borospherene (B(40)) 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 B(40). B(40) is predicted to act as a support-free spherical two-dimensional liquid at moderate temperature. In other words, B(40) could be called as a nanobubble.