2010/01/31 by Nevill Gonzalez Szwacki, N. Gonzalez Szwacki, C. J. Tymczak · 2 citations
Chemistry · Materials Science · Physics and Astronomy · #Ab initio #Ab initio quantum chemistry methods #Boron #Boron and Carbon Nanomaterials Research #Carbon nanotube #Chemical physics #Chemistry #Cluster (spacecraft) #Computational chemistry #Fullerene #Fullerene Chemistry and Applications #Geometry #MXene and MAX Phase Materials #Materials science #Molecular physics #Molecule #Nanotechnology #Nanotube #Organic chemistry #Perturbation theory (quantum mechanics) #Physics #Quantum mechanics #Symmetry (geometry) #cond-mat.mtrl-sci
paper · pdf · doi:10.1016/j.cplett.2010.05.086
4 pages, 3 figures
arxiv created 2010/04/09 · openalex publication_date 2010/06/02 · arxiv updated 2015/05/14 · openalex created_date 2025/10/10 · openalex updated_date 2026/08/05
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 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 α-sheet will be free from structural distortions, which has a significant impact on their electronic properties.