Dynamical behavior of Borospherene: A Nanobubble

Martinez-Guajardo G, Luis Cabellos J, Diaz-Celaya A, Pan S, Islas R, Chattaraj PK, Heine T, Merino G (2015)

Publication Type: Journal article

Publication year: 2015

Journal

Scientific Reports Nature Publishing Group: Open Access Journals - Option B

Book Volume: 5

Article Number: 11287

DOI: 10.1038/srep11287

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.

Involved external institutions

Center for Research and Advanced Studies of the National Polytechnic Institute / Centro de Investigación y de Estudios Avanzados del Instituto Politécnico Nacional (CINVESTAV-IPN)

Mexico (MX) Indian Institute of Technology Bombay

India (IN) Universidad Andrés Bello

Chile (CL) Jacobs University Bremen gGmbH

Germany (DE)

How to cite

APA:

Martinez-Guajardo, G., Luis Cabellos, J., Diaz-Celaya, A., Pan, S., Islas, R., Chattaraj, P.K.,... Merino, G. (2015). Dynamical behavior of Borospherene: A Nanobubble. Scientific Reports, 5. https://doi.org/10.1038/srep11287

MLA:

Martinez-Guajardo, Gerardo, et al. "Dynamical behavior of Borospherene: A Nanobubble." Scientific Reports 5 (2015).

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