simulations on the atomic and electronic structure of single-walled BN nanotubes and nanoarches

Yuri F. Zhukovskii , Sergei Piskunov , Nicola Pugno , Baiba Berzina , Laima Trinkler , Stefano Bellucci

To simulate the perfect single-walled boron nitride nanotubes and nanoarches with armchair- and zigzag-type chiralities and uniform diameter of ~5 nm, we have constructed their 1D-periodic models. In this study, we have compared the calculated properties of nanotubes with those for both hexagonal and cubic phases of bulk: bond lengths, binding energies B-N bond, effective atomic charges as well as parameters of total and projected one-electron densities of states. For both phases of BN bulk, we have additionally verified their lattice constants. In the DFT calculations performed using formalism of the localized Gaussian-type atomic functions as implemented in the code we have applied Hamiltonians containing either PWGGA or hybrid (DFT+HF) B3PW exchange-correlation functionals. After calculation of Hessian matrix for the optimized structures of BN bulk (both phases) and nanotubes (both chiralities) using the code we have estimated their normal phonon modes within the harmonic approximation. Applying both atomistic and continuum models we have calculated the elastic energies and moduli for SW BN nanoarches. Our calculations clearly show a reproducibility of the atomic structure, effective charges and total energy, as well as phonon and elastic properties when using either PWGGA or hybrid B3PW Hamiltonians. On other hand, there is a high sensitivity of the discrete energy spectra parameters (including band gap) to the choice of the first principles approach (the hybrid method reproduce them noticeably better).

Mots clés: A. BN nanostructures; B. ab initio calculations; C. electronic structure; D. elastic and vibrational properties

Yuri F. Zhukovskii, Sergei Piskunov, Nicola Pugno, Baiba Berzina, Laima Trinkler, et al.. simulations on the atomic and electronic structure of single-walled BN nanotubes and nanoarches. Journal of Physics and Chemistry of Solids, 2009, 70 (5), pp.796. ⟨10.1016/j.jpcs.2009.03.016⟩. ⟨hal-00543152⟩