the structure and the electronic properties of single-walled zigzag bn and b3c2n3 nanotubes (n, 0; n=4–10) were investigated using first-principles calculations based on a density functional theory. a plane–wave basis set with periodic boundary conditions in conjunction with vanderbilt ultrasoft pseudo-potential was employed. the energy gap of zb3c2n3nts was calculated and compared with the cor...

adsorption of no2 molecule on pristine and n-doped tio2 anatase nanoparticles have been studied using the density functional theory (dft) technique. the structural properties (such as bond lengths and bond angles) and the electronic properties (such as density of states, band structures and atomic partial charges) have been computed for considered nanoparticles. the results show that, the adsor...

in present study, the density functional theory (dft-b3lyp) method with svp basis set was used for optimizing and studying the electronic structural properties of cis and trans isomers of bis-(5-nitro-2h-tetrazolato-n2) tetraammine cobalt (iii) perchlorate (bncp) as powerful explosives at 298.15 k temperature and 1 atmosphere pressure. and also, natural bond orbital (nbo) population analysis an...

in this study, catalyst of rutile titanium dioxide nanoparticles (rtio2-np) has been investigated for the removal and reduction of unburned hydrocarbons as benzopyran. to evaluate and calculate the thermodynamic properties of this aim, pollutants are closed to the nanoparticles and converted them into other products and the carbon dioxide molecules are simulated in the 12th steps. the geometric...

the storage capacity of hydrogen on na-decorated born nitride nanotubes (bnnts) is investigated by using density functional theory within quantum espresso and gaussian 09. the results obtained predict that a single na atom tends to occupy above the central region of the hexagonal rings in (5,0) and (3,3) bnnt structures with a binding energy of -2.67 and -4.28 ev/na-atom respectively. when a si...

in this study, the adsorption of 4-hydroxy phenyl-azobenzene on the surface of (4, 0) zigzag open-end boron nitride nanotube (bnnt) has been investigated by quantum calculations. in order to find the preferred adsorption site, different positions and orientations were considered. the impacts of donor-acceptor electron delocalization on the structural and electronic properties and reactivity of ...

There has been recent, interest in applying hillclimbing or iterative improvement methods to constraint satisfaction problems. An important issue for such methods is the likelihood of encountering a non-solution equilibrium (locally optimal) point. We present analytic techniques for determining the relative densities of solutions and equilibrium points with respect to these algorithms. The anal...

An approach to generalize any kind of collinear functional in density theory noncollinear functionals is proposed. This satisfies the correct limit for functional, guaranteeing that exact after generalization still spins. Besides, it has well-defined and numerically stable derivatives, a desired feature spin-flip time-dependent theory. Furthermore, provides local torque, hinting at its applicat...