Molar Binding Energy of Zigzag and Armchair Single-Walled Boron Nitride Nanotubes

Abstract

Molar binding energy of the boron nitride single-walled zigzag and armchair nanotubes is calculated within the qua-si-classical approach. We find that, in the range of ultra small radii, the binding energy of nanotubes exhibit an oscil-latory dependence on tube radius. Nanotubes (1,1), (3,0), and (4,0) are predicted to be more stable species among sin-gle-walled boron nitride nanotubes. The obtained binding energies of BN single-walled nanotubes corrected with zero-point vibration energies lies within the interval (12.01-29.39) eV. In particular, molar binding energy of the ul-tra-large-radius tube is determined as 22.95 eV. The spread of the molar zero-point vibration energy of BN nanotubes itself is (0.25-0.33) eV and its limit for ultra-large-radius tubes is estimated as 0.31 eV. The binding energy peak lo-cated at 2.691 Å corresponds to the equilibrium structural parameter of all realized stable BN nanotubular structures.