Examinando por Autor "Chattaraj, Pratim K."

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    Dynamical behavior of Borospherene: A Nanobubble
    (Nature Publishing Group, 2015-06) Martínez-Guajardo, Gerardo; Cabellos, José Luis; Díaz-Celaya, Andres; Pan, Sudip; Islas, Rafael; Chattaraj, Pratim K.; Heine, Thomas; Merino, Gabriel
    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. 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.