Martínez-Guajardo, GerardoCabellos, José LuisDíaz-Celaya, AndresPan, SudipIslas, RafaelChattaraj, Pratim K.Heine, ThomasMerino, Gabriel2023-05-182023-05-182015-06Scientific Reports Volume 522 June 2015 Article number 112872045-2322https://repositorio.unab.cl/xmlui/handle/ria/49778Indexación: ScopusThe 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. B40 is predicted to act as a support-free spherical two-dimensional liquid at moderate temperature. In other words, B40 could be called as a nanobubble. © 2015 Macmillan Publishers Limited.enBoronNatural DensityDensity Functional TheoryArtículo10.1038/srep11287