نتایج جستجو برای: bnnt
تعداد نتایج: 125 فیلتر نتایج به سال:
electrical sensitivity of a boron nitride nanotube (bnnt) was examined toward (c3h4) molecule by using density functional theory (dft) calculations at the b3lyp/6-31g (d) level, and it was found that the adsorption energy (ead) of methylacetylene (c3h4) the pristine nanotubes is a bout -1.78kcal/mol. but when nanotube have been doped with si and al atomes, the adsorption energy of methylacetyle...
electrical sensitivity of a boron nitride nanotube (bnnt) was examined toward hydroquinone (c6h4(oh)2) molecule by using density functional theory (dft) calculations at the b3lyp/6-31g(d) level, and it was found that the adsorption energy (ead) of hydroquinone on the pristine nanotube is a bout -7.77kcal/mol. but when nanotubes have been doped with si and al atomes, the adsorption energy of hy...
abstract: electrical sensitivity of a boron nitride nanotube (bnnt) was examined toward ethyl acetylene (c4h6) molecule by using density functional theory (dft) calculations at the b3lyp/6-31g (d) level, and it was found that the adsorption energy (ead) of ethyl acetylene the pristine nanotubes is about -1.60kcal/mol. but when nanotube has been doped with si and al atoms, the adsorption energy ...
Boron Nitride Nanotubes (BNNT) are one of the candidate materials for storing hydrogen by physical adsorption. It has been reported that this storage capacity increases as crystallinity nanostructures decreases. Here, BNNT was synthesized using an RF plasma torch system, and surface irradiated with nitrogen ions ion beam device, changes in microstructure were subsequently investigated. A multi-...
To determine the non-bonded interaction between methyl benzoate and boron nitridenanotube, we focused on an armchair single-wall boron nitride nanotube (9,9) With length 5 angstroms.The geometry of molecules was optimized using B3LYP method with 6-31g* basis set. Also reactivityand stability of methyl benzoate and boron nitride nanotube (9,9) was checked. Then NBO, FREQ,...
Since boron nitride nanotubes (BNNTs) were first manufactured, they have gained considerable attention for their wide-scale application as reinforcing composites, piezoelectric materials, electrical insulating thermal conductors, and neutron shielding materials because of excellent mechanical, electrical, thermal, absorption properties. Despite the remarkable properties broad scope BNNTs, use h...
Electrical sensitivity of a boron nitride nanotube (BNNT) was examined toward hydroquinone (C6H4(OH)2) molecule by using density functional theory (DFT) calculations at the B3LYP/6-31G(d) level, and it was found that the adsorption energy (Ead) of hydroquinone on the pristine nanotube is a bout -7.77kcal/mol. But when nanotubes have been doped with Si and Al atomes, the adsorption energy of hy...
Electrical sensitivity of a Boron Nitride Nano Tube (BNNT) was examined toward hydroquinone (C6H4(OH)2), cyanogens (C2N2), methylacetylene (C3H4), ethylacetylene (C4H6), aniline (C6H5NH2), ethanol (C2H5OH), pyrrole (C4H...
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...
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