Dynamical behavior of Borospherene: A Nanobubble.
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ABSTRACT:
SUBMITTER: Martinez-Guajardo G
PROVIDER: S-EPMC4476142 | biostudies-literature | 2015 Jun
REPOSITORIES: biostudies-literature
Publications
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]
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