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 ...

Geometrical structure, nuclear magnetic resonance (N1,1It) chemical shielding tensors, and chemical shiftsof silicon and carbon nucler are investigated for twn infinite size zigzag and armchair single-walled siliconcarbide nanotabes (SiCNTs). Geometrical structures of SieNTs, Sit bonds and bond angles of St and Cvertices in both zigzag and armchair nanotubes, Indicate that bond lengths are appr...

Over the recent years, numerical modelling and computer based simulation of the properties of carbon nanotubes have become the focal points of research in computational nano-science. In this paper, we present the computational studies about the mechanical and transport properties of armchair (4, 4) and zigzag (4, 0) single walled carbon nanotubes (SWCNT). Unlike other materials, carbon nanotube...

Disorder effects on the density of states in carbon nanotubes are analyzed by a tight binding model with Gaussian bond or site disorder. Metallic armchair and semiconducting zigzag nanotubes are investigated. In the strong disorder limit, the conduction and valence band states merge, and a finite density of states appears at the Fermi energy in both of metallic and semiconducting carbon nanotub...

We present first principles calculations of the electronic structure of small carbon nanotubes with different chiral angles theta and different diameters (d<1 nm). Results are obtained with a full potential method based on the density functional theory (DFT), with the local density approximation (LDA). We compare the band structure and density of states (DOS) of chiral nanotubes with those of z...

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 ...

Single-walled boron nitride nanotubes are chosen as model reactants, and (10,0) and (6,6) are chosen as representatives of armchair and zigzag nanotubes, respectively, to study the interaction of carbenes of the type :CX2. It is found that, contrary to the case of carbon nanotubes, boron nitride tubes, particularly armchair BNNTs, do not show a propensity for cyclopropane ring formation. The SW...

Stimulated by recent advances in isolating graphene and similarities to single-wall carbon nanotubes, simulations were performed to assess the effects of static disorder on the conductance of metallic armchair- and zigzag-edge graphene nanostrips. Both strip types were found to have outstanding ballistic transport properties in the presence of a substrate-induced disorder. However, only the zig...

This paper discusses several important issues in a molecular dynamics simulation for analysing carbon nanotubes and their mechanical properties. In particular, the paper addresses the problems in selecting appropriate inter-atomic potentials, number of thermostat atoms, thermostat techniques, time and displacement steps and number of relaxation steps to reach the dynamic equilibrium. Based on t...

in this paper, we have used density functional perturbation theory (dfpt) and pseudo-potential method to calculate the phonon spectrum, phonon density of states (dos), specific heat capacity and mechanical properties of (5,5) armchair and (9,0) zigzag single wall carbon nanotubes (swcnts). our calculations show that young’s modulusfor (5,5) and (9,0) nanotubesare higher than 1tpa. we have also ...