first principle calculations were performed using density functional theory within the local spin density approximation (lsda) to understand the electronic properties of au(100)+tbt system and compare the results with au(100) and bulk au properties. band structure, the total dos and charge density for these materials are calculated. we found that the homo for au(100)+tbt becomes broader than au...

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 nigeria, crowded housing is one of the housing stresses that bother policy-makers and housing authorities.this study examines the crowding levels in seven marital status categories among the occupants of lagos state development and property corporation’s apartments. the focus is on the capacity of an apartment’s internal spaces to meet the sleeping needs of households in different marital ar...

in nigeria, crowded housing is one of the housing stresses that bother policy-makers and housing authorities.this study examines the crowding levels in seven marital status categories among the occupants of lagos state development and property corporation’s apartments. the focus is on the capacity of an apartment’s internal spaces to meet the sleeping needs of households in different marital ar...

in this research, structural and electronic properties of zncdn-1ten clusters (n=1-10) have been studied by formalism of density functional theory and using the projector augmented wave within local density approximation. the structural properties (such as bond length/angle and coordination number), electronic and optical properties (such as binding energy, kohn-sham spectrum and partial charge...