objective(s): adsorption of immucillin-a (bcx4430) molecule on the pristine and n-doped tio2 anatase nanoparticles were studied using the density functional theory (dft) calculations. the adsorption energy analysis indicated that tio2+immucillin-a complexes including oc-substituted tio2 have higher adsorption energy than the complexes with ot substituted tio2, thus providing more stable configu...

we have performed density functional theory investigations on the adsorption properties of ammonia molecule on the undoped and n-doped tio2 anatase nanoparticles. we have geometrically optimized the constructed undoped and n-doped nanoparticles in order to fully understand the adsorption behaviors of ammonia molecule. for tio2 anatase nanoparticles, the binding site is preferentially located on...

In this paper, the structural parameters, energy bands structure, density ofstates and charge density of HgSe in the Zincblende(B3) phase have been investigated.The calculations have been performed using the Pseudopotential method in theframework of density functional theory (DFT) by Quantum Espresso package. Theresults for the electronic density of states (DOS) show tha...

The electronic and structural properties of single wall carbon nanotubes (SWCNTs) interacted with 4-amino phenyl-azobenzene were theoretically investigated by using the hybrid DFT (hybrid-density functional theory) calculations. The amount of thermodynamic parameters of this reaction in the gas and aqueous phase suggesting thermodynamic favourability for adsorption of 4-amino phenyl-azobenzene ...

in present work, we have calculated the electronic properties including density of states (dos) and electron density for gan, inn and in wurtzite phase for x=0.5. the study is based on density functional theory (dft) with full potential linearized augmented plane wave method (fp-lapw) by generalized gradient approximation (gga-pbesol) for calculating electronic properties. in this report we con...

Density Functional Theory (DFT) calculations techniques in terms of energetic and electronics properties are used to study CO2 adsorption in NH2-, OH-, COOH-, Br- and Cl-functionalized IRMOF-1. Geometry optimization, density of states (DOS), and energy analyses were performed to investigate the adsorption phenomenon. First, we examined the geometrical as well as the electronic structures of fun...

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 ...