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Dynamical behavior of Borospherene: A Nanobubble.

ABSTRACT: 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 ?- and ?-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.

SUBMITTER: Martinez-Guajardo G

PROVIDER: S-EPMC4476142 | biostudies-literature | 2015 Jun

REPOSITORIES: biostudies-literature

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Dynamical behavior of Borospherene: A Nanobubble.

Martínez-Guajardo Gerardo G Cabellos José Luis JL Díaz-Celaya Andres A Pan Sudip S Islas Rafael R Chattaraj Pratim K PK Heine Thomas T Merino Gabriel G

Scientific reports 20150622

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 ...[more]

PMID: 26096039

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