the physical adsorption of hydrogen sulfide and carbon dioxide gases on the zigzag (5,0) carbon nanotubes doped with nitrogen was investigated through the application of b3lyp/6-31g* at the level of theory on gaussian 03 software. a variety of stable and high abundance structures of nitrogen doped carbon nanotubes were considered in order to study the interaction between the mentioned gases in ...

ZnO and 2% Fe doped ZnO photocatalytic nanomaterials were successfully synthesized by successive ionic layer adsorption and the reaction (SILAR) method. The characterizations of these nanomaterials were carried out using XRD, SEM and EDX techniques. XRD study shows that the samples have a hexagonal wurtzite crystal structure, size of which is in the range 21-23 nm. SEM shows nanoflakes or nano ...

In this work, nonequilibrium molecular dynamics (MD) simulations were performed to investigate uniform liquid argon flow past a carbon nanotube. In the simulation, nanotubes were modeled as rigid cylinders of carbon atoms. Both argon-argon and argon-carbon interactions were calculated based on Lennard-Jones potential. Simulated drag coefficients were compared with (i) published empirical equati...

Nanomaterials have achieved remarkable technological advances in bulk materials due to their excellent physical, chemical and biological properties. cerium oxide (CeO2) nanostructured doped with Fe ions is attractive due to improvement in redox properties, transport property and surface-to-volume ratio. In this research, Fe-doped CeO2 nanoparticles (NPs) were prepared by s...

With the help of density functional theory (DFT) approach the electronic properties of Al and Si doped (2, 2) graphyne nanotube (GNT) has been investigated. We have chosen two doping positions. In one situation we have replaced one carbon atom by Al/Si atom in the chain position of the GNT and in other case we have substituted the carbon atom in the hexagonal ring by Al/Si atom. The result of t...

The contact resistance between source/drain electrodes and semiconductor layer is an important parameter affecting electron transporting performance in the thin film transistor (TFT). In this work, we introduced a transparent and the solution prossable single-walled carbon nanotube (SWCNT)/Al-doped ZnO nano particle (AZO NP) bilayer electrodes showing low contact resistance with indium-oxide (I...

Carbon nanotubes are of great interest for their ability to functionalize with atoms adsorbing toxic gases such as CO, NO, and NO2. Here, we use density functional theory in conjunction dispersion correction examine the encapsulation adsorption efficacy SO2 H2S molecules by a (14,0) carbon nanotube its substitutionally doped form Ru. Exoergic energies calculated pristine nanotubes. The interact...

the growth rate of carbon nanotubes in chemical vapor deposition is simulated by using a theoretical analysis of the phonon vibration of the system. simulations demonstrate that the growth rate of carbon nanotubes with larger diameters is smaller because of higher damping factors and carbon nanotube inertia. an optimum temperature for the growth rate is calculated for a carbon nanotube on fe ca...

Using density functional theory (DFT) based electronic structure calculations, the effects of morphology of semiconducting nanostructures on the magnetic interaction between two magnetic dopant atoms as well as a possibility of tuning band gaps have been studied in the case of the bi-doped (ZnO)24 nanostructures with the impurity dopant atoms of the 3d late transition metals-Mn, Fe, Co, Ni, and...