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.
|Publication status||Published - 2015 Jun 22|
Bibliographical noteFunding 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.
© 2015 Macmillan Publishers Limited.
All Science Journal Classification (ASJC) codes