Article

# The Symmetry of the Boron Buckyball and a Related Boron Nanotube

Chemical Physics Letters (Impact Factor: 2.15). 01/2010; DOI: 10.1016/j.cplett.2010.05.086

Source: arXiv

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**ABSTRACT:**We show by means of first-principles calculations that in boron nanostructures a large variety of two-dimensional structures can be obtained, all with similar energetic properties. Some of these new structures are more stable than both the B80 fullerenes initially proposed by Szwacki et al. [ Phys. Rev. Lett. 98 166804 (2007)] and boron nanotubes. At variance from other systems like carbon, disordered configurations are energetically comparable with ordered ones. Cage-like structures that are not ordered are thus comparable in energy to the more ordered original B80 fullerene. A comparison with other more disordered structures like bulk-like boron clusters is also presented. We found that in the presence of other seed structures (like Sc3 or Sc3N), some endohedral cage-like structures are energetically preferred over bulk-like clusters. This result opens a new pathway for the synthesis of the B80 fullerene as an endohedral fullerene as was done in the case of the C80 fullerene.Physical review. B, Condensed matter 01/2011; 83(8). · 3.77 Impact Factor - [Show abstract] [Hide abstract]

**ABSTRACT:**The ground state wave function of the neutral icosahedral C60 and B80 belong to the totally symmetric representation, where the HOMOs are fivefold degenerate and form the basis of the Hu representation of the Ih point group. Hence both C60+, and B80+ are prone to a molecular distortion of the Jahn-Teller type. Density Functional Theory calculation is applied and revealed that a minimum energy configuration in D5d point group is obtained for C60+; whereas a slight S6 distortion of a D3d nuclear configuration is obtained for B80+. Thus the vibronic coupling between the 2Hu electronic states of both systems with the degenerate normal modes in the Ih point group are analysed and presented here in a comparative point of view. Moreover, a simple and efficient procedure, which is fully non-empirical, based on the harmonic approximation, is presented in order to calculate the Jahn-Teller parameters and the first order vibronic coupling coefficient.Journal of Physics Conference Series 01/2013; 428:012005. - [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). · 3.77 Impact Factor

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