In the present work, the structural and electronic properties, and conductivity of (5,5) and (6,6) Single Walled Carbon Nanotubes in the ground state have done by using the Hartree-Fock and density functional theory DFT-B3LYP/6-31G* level. Delocalization of charge density between the bonding or lone pair and antibonding orbitals calculated by NBO (natural bond orbital) analysis. These methods a...

potassium alanate is one of the goal candidates for hydrogen storage during past decades. in this report, initially the density functional theory was applied to simulate the electronic and structural characteristic of the experimentally known kalh4 complex hydride. the relaxation of unit cell parameters and atomic positions was performed until the total residual force reduced less than 0.001ev ...

In this paper, we have obtained and presented new relativistic stellar configurations considering an anisotropic fluid distribution with a charge distribution and a gravitational potential Z(x) that depends on an adjustable parameter. The quadratic equation of state based on Feroze and Siddiqui viewpoint is used for the matter distribution. The new solutions can be written in terms of elementar...

It seems that the general applicability of the quantum theory of atoms in molecules (QTAIM) oncharacterizing the bonded interactions is still questionable even afier 30 years since its formulation. Fordemonstrating the generality of bonding schemes in QTA IM, ea( isomers were chosen as the modelsystems and the results from molecular charge density analysis and vibrational normal modes werecompa...

The binding data for the interaction of SDS with HI, in aqueous solution at various ionic strengths have been measured by equlibrium dialysis, and investigated spectroscapicaliy. The effect of charge density on the interaction is shown to be of considerable interest. The presence of NaCl causes conformational changes on the structure of HI; whereas this phenomena seems to become more intens...

Density functional theory calculations were carried out to investigate the structural and electronicproperties of the adsorption of O3 molecules on AlP-codoped monolayers to fully exploit the gas sensingcapability of these two-dimensional materials. Various adsorption sites of O3 molecule on the considerednanosheets were examined in detail. The side oxygen atoms of the O3 mole...

Estimating the costs of blasting operations is an important parameter in open-pit mining. Blasting and rock fragmentation depend on two groups of variables. The first group consists of mass properties, which are uncontrollable, and the second one is the drill-and-blast design parameters, which can be controlled and optimized. The design parameters include burden, spacing, hole length, hole diam...