نتایج جستجو برای: GaNNTs

تعداد نتایج: 5  

By using the density function theory (DFT) the adsorption of nitramine (NH2NO2) molecule on the surface of pristine and Ni functionalized of Gallium nitride nanotube (GaNNTs) is investigated. The adsorption energy of NH2NO2 molecule on the surface of pristine and Ni functionalized GaNNTs is in range ‒6.59 to ‒48.16 Kcal/mol and is physisorption type. The ∆E and ∆H values of the all adsorption m...

تشکری, حسن, نجاتی, عاطفه, کنجوری, فرامرز,

In this work, we calculated the phonon dispersion of GaNNTs (4,0) and (4,4) by quantum ESPRESSO package using Density Functional Theory (DFT), pseudo potentials, and plane wave self-consistent field (PWscf) method. For the purpose of lattice-dynamical calculation and phononic properties, we used PWscf and Phonon codes. The former produces the self-consistent electronic and all related computati...

2014
A. KAZEMI BABAHEYDARI

Investigations on gas adsorption in nanostructures are important for potential applications such as full cell, gas sensor, hydrogen storage, etc.we examine the possibility of Ga/In doped on BN nanotubes as a potential gas sensors for NH3 detection by first-principal calculations based on density functional theory(DFT). The parameters investigated in this paper involve; binding energies, DOS, Me...

پایان نامه :وزارت علوم، تحقیقات و فناوری - دانشگاه رازی - دانشکده علوم 1387

boron nitride semiconducting zigzag swcnt, $b_{cb}$$n_{cn}$$c_{1-cb-cn}$, as a potential candidate for making nanoelectronic devices was examined. in contrast to the previous dft calculations, wherein just one boron and nitrogen doping configuration have been considered, here for the average over all possible configurations, density of states (dos) was calculated in terms of boron and nitrogen ...

رضایی صامتی, مهدی, مرادی, فاطمه,

The aims of this project are to investigate the effects of Isoniazid drug adsorption on the geometrical and electrical structure of pristine and Ni-doped Gallium nitride nanotube (GaNNTs). For this purpose, 24  different configuration models are considered  for adsorbing Isoniazid on the surface of nanotube and then all considered structures are optimized by using density function theory (DFT) ...

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