Abstract
We investigate the symmetry of the boron buckyball and a related boron nanotube. Using large-scale ab initio calculations up to second-order Møller–Plesset perturbation theory, we have determined unambiguously the equilibrium geometry/symmetry of two structurally related boron clusters: the B 80 fullerene and the finite-length (5 0) boron nanotube. The B 80 cluster was found to have the same symmetry, I h, as the C 60 molecule since its 20 additional boron atoms are located exactly at the centers of the 20 hexagons. Additionally, we also show that the (5 0) boron nanotube does not suffer from atomic buckling and its symmetry is D 5d instead of C 5v as has been described by previous calculations. Therefore, we predict that all the boron nanotubes rolled from the α-sheet will be free from structural distortions, which has a significant impact on their electronic properties.
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.
