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

Department of Chemistry

Research output: Contribution to journal › Article › peer-review

71 Citations (Scopus)

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.

Original language	English
Article number	11287
Journal	Scientific reports
Volume	5
DOIs	https://doi.org/10.1038/srep11287
Publication status	Published - 2015 Jun 22

Bibliographical 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:
© 2015 Macmillan Publishers Limited.

All Science Journal Classification (ASJC) codes

General

Access to Document

10.1038/srep11287

Cite this

@article{b93d7a20147348f2af672c67a9fbc5f7,

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",

issn = "2045-2322",

publisher = "Nature Publishing Group",

}

TY - JOUR

T1 - Dynamical behavior of Borospherene

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.

UR - http://www.scopus.com/inward/record.url?scp=84934971981&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=84934971981&partnerID=8YFLogxK

U2 - 10.1038/srep11287

DO - 10.1038/srep11287

M3 - Article

AN - SCOPUS:84934971981

SN - 2045-2322

VL - 5

JO - Scientific Reports

JF - Scientific Reports

M1 - 11287

ER -

Dynamical behavior of Borospherene: A Nanobubble

Abstract

Bibliographical note

All Science Journal Classification (ASJC) codes

Access to Document

Other files and links

Fingerprint

Cite this