Dynamical behavior of Borospherene: A Nanobubble

Gerardo Martínez-Guajardo; José Luis Cabellos; Andres Díaz-Celaya; Sudip Pan; Rafael Islas; Pratim K. Chattaraj; Thomas Heine; Gabriel Merino

doi:10.1038/srep11287

Dynamical behavior of Borospherene: A Nanobubble

Gerardo Martínez-Guajardo, José Luis Cabellos, Andres Díaz-Celaya, Sudip Pan, Rafael Islas, Pratim K. Chattaraj, Thomas Heine, Gabriel Merino

Facultad Ciencias Exactas

Producción científica: Contribución a una revista › Artículo › revisión exhaustiva

75 Citas (Scopus)

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.

Idioma original	Inglés
Número de artículo	11287
Publicación	Scientific Reports
Volumen	5
DOI	https://doi.org/10.1038/srep11287
Estado	Publicada - 22 jun. 2015

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title = "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 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.",

author = "Gerardo Mart{\'i}nez-Guajardo and Cabellos, {Jos{\'e} Luis} and Andres D{\'i}az-Celaya and Sudip Pan and Rafael Islas and Chattaraj, {Pratim K.} and Thomas Heine and Gabriel Merino",

note = "Funding Information: COZCyT, UACQ-UAZ, REA-FP7-IRSES TEMM1P (GA 295172), and Moshinsky Foundation supported this project. The CGSTIC (Xiuhcoalt) at Cinvestav is gratefully acknowledged for generous allocation of computational resources. P.K.C thanks DST, New Delhi for the J.C. Bose National Fellowship. S.P. thanks CSIR for his fellowship. Publisher Copyright: {\textcopyright} 2015 Macmillan Publishers Limited.",

year = "2015",

month = jun,

day = "22",

doi = "10.1038/srep11287",

language = "English",

volume = "5",

journal = "Scientific Reports",

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T2 - A Nanobubble

AU - Martínez-Guajardo, Gerardo

AU - Cabellos, José Luis

AU - Díaz-Celaya, Andres

AU - Pan, Sudip

AU - Islas, Rafael

AU - Chattaraj, Pratim K.

AU - Heine, Thomas

AU - Merino, Gabriel

N1 - Funding Information: COZCyT, UACQ-UAZ, REA-FP7-IRSES TEMM1P (GA 295172), and Moshinsky Foundation supported this project. The CGSTIC (Xiuhcoalt) at Cinvestav is gratefully acknowledged for generous allocation of computational resources. P.K.C thanks DST, New Delhi for the J.C. Bose National Fellowship. S.P. thanks CSIR for his fellowship. Publisher Copyright: © 2015 Macmillan Publishers Limited.

PY - 2015/6/22

Y1 - 2015/6/22

N2 - 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.

AB - 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.

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JO - Scientific Reports

JF - Scientific Reports

M1 - 11287

ER -

Dynamical behavior of Borospherene: A Nanobubble

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