Article

The Symmetry of the Boron Buckyball and a Related Boron Nanotube

Chemical Physics Letters (Impact Factor: 1.9). 01/2010; 494(1-3). 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

Download full-text

Full-text

Available from: Cj Tymczak
  • Source
    • "Boron is unique in its bonding characteristics [14] [15] [16] [17] and is one of the few compounds able to establish a three-center bonding scheme [18] [19] as well as being able to mimic the bonding structure of carbon. This produces a very rich bonding behavior that has only recently been appreciated [19] [20] [21] [22] [23] [24] [25]. Boron in a six-member benzene ring configuration is considered unstable. "
    [Show abstract] [Hide abstract]
    ABSTRACT: Using first principles calculations, we show the high hydrogen storage capacity of a new class of compounds, metalloboranes. Metalloboranes are transition metal (TM) and borane compounds that obey a novel-bonding scheme. We have found that the transition metal atoms can bind up to 10 H2 molecules.
    Full-text · Article · Dec 2015
  • [Show abstract] [Hide abstract]
    ABSTRACT: Based on first-principles calculations, we present various properties of single- and double-layered boron sheets, along with single- and double-walled boron nanotubes. Single-layered boron sheets, made of hexagons and triangles, have buckled ground-state geometries if the ratio of triangles to hexagons is large and stay flat otherwise. We demonstrate that this asymmetric behavior of buckling cannot be explained by a simple chemical picture based on σ-π mixing. Instead, reduction in the electronic kinetic energy is the driving force for buckling. In addition, we show that double-layered boron sheets can form strong interlayer bonds between two layers only if the precursor single-layered sheet itself prefers a buckled ground-state structure. The optimal double-layered boron sheet in our library is semiconducting and is more stable than any single-layered sheet. Next, we discuss the curvature energies, buckling behavior and soliton structural fluctuations for single-walled boron nanotubes and the implications for the electronic properties of these nanotubes: our main finding is that the semiconducting nature of small-diameter single-walled nanotubes is robust under various perturbations and fluctuations. We end by showing that due to strong bonds forming between walls, the optimal double-walled boron nanotubes have different wall structures from single-walled ones. Such double-walled nanotubes are always more stable than any single-walled nanotube and are furthermore metallic for the likely experimentally relevant diameter range. We conclude with the implications of these results for fabricated nanotube systems.
    No preview · Article · Sep 2010 · Physical review. B, Condensed matter
  • [Show abstract] [Hide abstract]
    ABSTRACT: We have studied the structural and electronic characteristics of a volleyball-shaped B80 cage using first-principles density-functional calculations. In contrast to the popularly ratified “magic” B80 buckyball with 20 hexagonal pyramids and 12 hollow pentagons, the volleyball-shaped B80 constitutes 12 pentagonal pyramids, 8 hexagonal pyramids, and 12 hollow hexagons. The B80 volleyball is markedly more stable than the previously assumed magic B80 buckyball, which is attributed to the improved aromaticity associated with the distinct configuration.
    No preview · Article · Oct 2010 · Physical review. B, Condensed matter
Show more