The Symmetry of the Boron Buckyball and a Related Boron Nanotube

TL;DR

This study uses advanced ab-initio calculations to determine the precise symmetry and geometry of boron buckyballs and nanotubes, revealing their structural stability and implications for electronic properties.

Contribution

It provides the first unambiguous determination of the symmetry of B80 and boron nanotubes, showing their structural stability and correcting previous assumptions about their symmetry.

Findings

B80 has Ih symmetry, identical to C60.

Boron nanotubes are free from atomic buckling.

Nanotube symmetry is D5d, not C5v as previously thought.

Abstract

We investigate the symmetry of the boron buckyball and a related boron nanotube. Using large-scale ab-initio calculations up to second-order M{\o}ller Plesset perturbation theory, we have determined unambiguously the equilibrium geometry/symmetry of two structurally related boron clusters: the B80 fullerene and the finite-length (5,0) boron nanotube. The B80 cluster was found to have the same symmetry, Ih, as the C60 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 D5d instead of C5v as has been described by previous calculations. Therefore, we predict that all the boron nanotubes rolled from the \alpha -sheet will be free from structural distortions, which has a significant impact on their electronic properties.