The Symmetry of the Boron Buckyball and a Related Boron Nanotube

Chemical Physics Letters (Impact Factor: 1.99). 01/2010; DOI: 10.1016/j.cplett.2010.05.086
Source: arXiv

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. Comment: 4 pages, 3 figures

  • Source
    [Show abstract] [Hide abstract]
    ABSTRACT: Despite recent successes in the synthesis of boron nanotubes (BNTs), the atomic arrangement of their walls has not yet been determined and many questions about their basic properties remain. Here, the dynamic stability of BNTs is unveiled by means of first-principles molecular dynamics simulations. Free-standing, single-wall BNTs with diameters larger than 0.6 nm are found to be thermally stable at the experimentally reported synthesis temperature of 870 °C and higher. The walls of thermally stable BNTs are found to have a variety of different mixed triangular–hexagonal morphologies. These results substantiate the importance of mixed triangular–hexagonal morphologies as a structural paradigm for atomically thin boron.
    Advanced Functional Materials 07/2014; 24(26). DOI:10.1002/adfm.201304146 · 10.44 Impact Factor
  • [Show abstract] [Hide abstract]
    ABSTRACT: The zone-folding method is a widely used technique in computing the electronic structure of carbon nanotubes. In this paper, curvature effects of boron and carbon nanotubes of different diameters and chiralities are systematically quantified using the density-functional-based tight-binding method. Here, the curvature effect in a nanotube is defined as the difference between the one-dimensional band structure calculated from the tubular atomic structure and the band structure calculated from the related two-dimensional sheet with the zone-folding method. For each nanotube, we quantify this difference by calculating the standard deviation of the band energies σE and the maximal relative deviation between the derived ballistic currents δImax. For all considered nanotubes with diameters d>2 nm, the standard deviation σE is below 60 meV and decreases only slowly, whereas δImax is still as large as 8% and does not tend to zero for large d.
    Physical review. B, Condensed matter 06/2013; 87(24). DOI:10.1103/PhysRevB.87.245409 · 3.66 Impact Factor
  • [Show abstract] [Hide abstract]
    ABSTRACT: The realistic nanoclusters of GaInPAs were completely optimized using the density functional approach. The structural properties of GaInPAs ladder, sheet and tube structures were discussed in terms of calculated energy, point symmetry and dipole moment. The electronic properties of GaInPAs clusters were studied with HOMO-LUMO gap, ionization potential, electron affinity and infrared spectrum. The HOMO-LUMO gap for GaInPAs ladder is low. The density-of-states spectrum provides the information about the distribution of charges in the cluster. The binding energy of GaInPAs ladder and sheet were found to be high. The GaInPAs sheet structure has the high value of embedding energy. The study on the GaInPAs nanoclusters will give an insight on the structural and electronic properties of GaInPAs nanoclusters.
    European Physical Journal Plus 10/2013; 128(10). DOI:10.1140/epjp/i2013-13116-y · 1.48 Impact Factor

Full-text (2 Sources)

Available from
May 31, 2014