The effect of uni-axial strain on the electronic properties of (8,0) zigzag and (5,5) armchair boron nitride nanotubes (BNNT) is addressed by density functional theory calculation. The stress-strain profiles indicate that these two BNNTS of differing types display very similar mechanical properties, but there are variations in HOMO-LUMO gaps at different strains, indicating that the electronic ...

Using  principle  of  minimum  total  potential  energy  approach  in conjunction  with  Rayleigh-Ritz  method,  the  electro-thermo- mechanical  axial  buckling  behavior  of  piezoelectric  polymeric cylindrical  shell  reinforced  with  double-walled  boron-nitride nanotube  (DWBNNT)  is  investigated. Coupling  between  electrical and mechanical  fields  are  considered  according  to  ...

in this research, the interactions of hcn gas with pristine, ga-, n- and gan-doped of boron phosphide nanotube (bpnts) were investigated by using density function theory (dft). the structure, electrical and nqr parameters, quantum descriptors involving energy gap, global hardness, global softness, electrophilicity, electronic chemical potential and electronegativity were calculated. the adsorpt...

We have created insulated C60 nanowire by packing C60 molecules into the interior of insulating boron nitride nanotubes (BNNTs). For small-diameter BNNTs, the wire consists of a linear chain of C60 molecules.With increasing BNNT inner diameter, unusual C60 stacking configurations are obtained (including helical, hollow core, and incommensurate) that are unknown for bulk or thin-film forms of C6...

We present an ab initio study which identifies dominant effects leading to thermal conductivity reductions in carbon and boron-nitride nanotubes with isotope disorder. Our analysis reveals that, contrary to previous speculations, localization effects cannot be observed in the thermal conductivity measurements. Observable reduction of the thermal conductivity is mostly due to diffusive scatterin...

Using the spectral moments method, we present calculations of Raman active modes of Single Walled Boron Nitride Nanotube (SW-BNNT). The Spectra are computed for chiral and achiral nanotubes in terms of their diameter and length. The behaviors of low frequency Raman active modes characteristic, in terms of the tube diameter revealed that these frequencies are diameter dependent. We show that the...

Influence of Aluminum, Gallium, Indium- Doping on the Boron-Nitride Nanotubes (BNNTs) investigated with density functional theory (DFT) and Hartreefock (HF) methods. For this purpose, the chemical shift of difference atomic nucleus was studied using the gauge included atomic orbital (GIAO) approch. In the following, structural parameter values, electrostatic potential, thermodynamic parameters,...

In this research, the interactions of HCN gas with pristine, Ga-, N- and GaN-doped of boron phosphide nanotube (BPNTs) were investigated by using density function theory (DFT). The structure, electrical and NQR parameters, quantum descriptors involving energy gap, global hardness, global softness, electrophilicity, electronic chemical potential and electronegativity were calculated. The adsorpt...

Boron nitride (BN) is considered to be a promising substrate for graphene-based devices in part because its large band gap can serve to insulate graphene in layered heterostructures. At mid-infrared frequencies, graphene supports surface plasmon polaritons (SPPs), whereas hexagonal-BN (h-BN) is found to support surface phonon polaritons (SPhPs). We report on the observation of infrared polarito...