Dynamical behavior of Borospherene: A Nanobubble

Abstract

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.