Dynamical behavior of Borospherene: A Nanobubble
| dc.contributor.author | Martínez-Guajardo, Gerardo | |
| dc.contributor.author | Cabellos, José Luis | |
| dc.contributor.author | Díaz-Celaya, Andres | |
| dc.contributor.author | Pan, Sudip | |
| dc.contributor.author | Islas, Rafael | |
| dc.contributor.author | Chattaraj, Pratim K. | |
| dc.contributor.author | Heine, Thomas | |
| dc.contributor.author | Merino, Gabriel | |
| dc.date.accessioned | 2023-05-18T15:52:18Z | |
| dc.date.available | 2023-05-18T15:52:18Z | |
| dc.date.issued | 2015-06 | |
| dc.description | Indexación: Scopus | es |
| dc.description.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 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. | es |
| dc.description.uri | https://www-nature-com.recursosbiblioteca.unab.cl/articles/srep11287 | |
| dc.identifier.citation | Scientific Reports Volume 522 June 2015 Article number 11287 | es |
| dc.identifier.doi | 10.1038/srep11287 | |
| dc.identifier.issn | 2045-2322 | |
| dc.identifier.uri | https://repositorio.unab.cl/xmlui/handle/ria/49778 | |
| dc.language.iso | en | es |
| dc.publisher | Nature Publishing Group | es |
| dc.rights.uri | https://creativecommons.org/licenses/by/4.0/deed.es | |
| dc.rights.uri | Atribución 4.0 Internacional (CC BY 4.0) | |
| dc.subject | Boron | es |
| dc.subject | Natural Density | es |
| dc.subject | Density Functional Theory | es |
| dc.title | Dynamical behavior of Borospherene: A Nanobubble | es |
| dc.type | Artículo | es |
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