Dynamical behavior of Borospherene: A Nanobubble
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Archivos
Fecha
2015-06
Profesor/a Guía
Facultad/escuela
Idioma
en
Título de la revista
ISSN de la revista
Título del volumen
Editor
Nature Publishing Group
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Licencia CC
Licencia CC
https://creativecommons.org/licenses/by/4.0/deed.es
Atribución 4.0 Internacional (CC BY 4.0)
Atribución 4.0 Internacional (CC BY 4.0)
Resumen
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.
Notas
Indexación: Scopus
Palabras clave
Boron, Natural Density, Density Functional Theory
Citación
Scientific Reports Volume 522 June 2015 Article number 11287
DOI
10.1038/srep11287