Adsorption Properties of Oxygen onH-Capped (5, 5) Boron Nitride Nanotube (BNNT)- A Density Functional Theory
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چکیده
منابع مشابه
Adsorption Properties of Hydrogen on H-Capped (5, 5) Boron Nitride Nanotube (BNNT) Through Density Functional Theory
The density functional theory (DFT) has been used to simultaneously investigate physic/chemisorption properties of hydrogen on the (5, 5) boron nitride nanotube (BNNT). Geometry optimizations were carried out at B3LYP/6-31G* level of theory using Gaussian 98 suites of program. Physisorption of H outside 2 the BNNT with a vertical orientation to the tube axis above a nitrogen atom is the most st...
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The electronic and structural properties of pristine and carbon doped (C-doped) boron nitride nano-ribbons(BNNRs) have been studied employing density functional theory (DFT) calculations. Total energies, gapenergies, dipole moments, and quadrupole coupling constants (qcc) have been calculated in the optimizedstructures of the investigated BNNRs. The results indicated that the stability and gap ...
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the electronic and structural properties of pristine and carbon doped (c-doped) boron nitride nano-ribbons(bnnrs) have been studied employing density functional theory (dft) calculations. total energies, gapenergies, dipole moments, and quadrupole coupling constants (qcc) have been calculated in the optimizedstructures of the investigated bnnrs. the results indicated that the stability and gap ...
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Adsorption of transition atoms on a (8,0) zigzag single-walled boron nitride (BN) nanotube has been investigated using density-functional theory methods. Main focuses have been placed on configurations corresponding to the located minima of the adsorbates, the corresponding binding energies, and the modified electronic properties of the BN nanotubes due to the adsorbates. We have systemically s...
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ژورنال
عنوان ژورنال: E-Journal of Chemistry
سال: 2011
ISSN: 0973-4945,2090-9810
DOI: 10.1155/2011/912894