carbon nanotubes (cnts) are specific structures with valuable characteristics. in general, the structure of each nanotube is defined by a unique chiral vector. in this paper, different structures of short single-walled cnts are simulated and their mechanical properties are determined using finite element method. for this aim, a simple algorithm is presented which is able to model the geometry o...

This work addresses the problem of modification mechanical parameters carbon nanotubes as a result Congo red and Evans blue adsorption, functionalization surfaces by carboxyl groups generation surface defects. The studies were also focused on quantum chemical analysis effects adsorption properties nanotubes. We found that is rather physisorbed than chemisorbed it does not significantly affect e...

The behavior and electronic structure of the carbon boron nitride nanotubes that interact with iron atom were studied using Lennard–Jones potential hybrid discrete-continuum approach. iron-filled explored by means classical applied mathematics in order to develop an understanding underlying mechanisms encapsulation metal atoms inside nanotubes. Herein, we examined suction energy then equilibriu...

we evaluated the effect of fe/alumina catalyst contained different cadmium contents and two synthesis temperatures on producing carbon nanotubes by chemical vapor deposition of methane as a feedstock.  x-ray powder diffraction (xrd), n2 adsorption-desorption, scanning electron microscopy (sem), transmission electron microscopy (tem), raman spectroscopy and thermogravimetry analysis (tga) were u...

Magnesium oxide nanotubes of finite length are investigated by the Density Functional Theory (DFT) at the B3LYP/6-31G (d) level. The (6, 0) zigzag and (4, 4) armchair of MgO nanotubes were considered and nuclear magnetic resonance properties including isotropic and anisotropic chemical shielding parameters (CSI and CSA) were calculated for 25Mg and 17O atoms of the optimiz...

The interacting induced dipole polarization model implemented in our program POLAR is used for the calculation of the dipole-dipole polarizability alpha. The method is tested with single-wall carbon nanotube models as a function of nanotube radius and elliptical deformation. The results for polarizability follow the same trend as reference calculations performed with our version of the program ...

Plane-wave density functional theory has been used to study oxygen adsorption on graphene, graphite, and (12,0) zigzag single-walled carbon nanotubes with without Stone–Wales (SW) single-vacancy (SV) defects understand the role of carbonaceous material reactivity. Atomic leads formation an epoxide defect-free graphene graphite ether exterior wall SW-defected materials. O2 chemisorption is endot...