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.
Highlights
Bonding pattern, there arises the compelling question, “Is B40 fluxional?” and that prompted us to explore the probable dynamical behavior of B40
In order to explore the dynamical behavior of B40, we carried out a series of BO-MD simulations at the PBE/DZVP20 level in deMon2K
The simulations are launched from the equilibrium geometry of B40 (1) with random velocities assigned to the atoms, employing a Hoover thermal bath, for a simulation time of 25 ps with 0.5 fs time steps
Summary
Bonding pattern, there arises the compelling question, “Is B40 fluxional?” and that prompted us to explore the probable dynamical behavior of B40. The boron cage certainly shows a series of transformation in which the ring sizes continuously get changed during the simulations. If any of the other B5 fragments switches, four boron atoms will change their positions to form a 7-MR from a 6-MR.
Sign-in/Register to view highlights & summary Sign-in/Register to access full text options 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
