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.
Highlights
Boron nitride with the chemical formula BN can be found in the form of one-dimensional diatomic molecules, two-dimensional nanotubes and fullerenes, three-dimensional crystals like the layered hexagonal h-BN and rhombohedral r-BN as well as turbostratic t-BN, cubic zinc-blende c-BN and wurtzite w-BN modifications as well as their nanostructures etc
Molar binding energy of the boron nitride single-walled zigzag and armchair nanotubes is calculated within the quasi-classical approach
In this case the dependence of energies on the bond length was calculated for the molecular fragments containing 3 or 4 elementary layers
Summary
Boron nitride with the chemical formula BN can be found in the form of one-dimensional diatomic molecules, two-dimensional nanotubes and fullerenes, three-dimensional crystals like the layered hexagonal h-BN and rhombohedral r-BN as well as turbostratic t-BN, cubic zinc-blende c-BN and wurtzite w-BN modifications as well as their nanostructures etc. These calculations of the total knock-on cross section for nanotubes can be used as a guideline for TEM experimentalists using high energy focused beams to shape nanotubes, and more generally, if electron irradiation is used to change nanotube properties such as their optical behavior or conductivity Such wide field of possible technical and technological applications of boron nitride nanotubes makes useful theoretical research determining their main physical characteristics. For purposeful design of some materials and devices based on nanotubular BN, like the fibrous composites, tubular heterojunctions, other nanoelectronic devices, nanoreservoirs for hydrogen storage etc, it is very important to be able to predict reliably values of the ground-state parameters, especially, the molar binding energies and sizes of the nanotubes with given indexes and their relative stability In present work, this task is solved for the most stable – achiral (zigzag and armchair) – single-walled forms.
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