Vol. 7, Issue 1, Part A (2025)

Density functional theory have been submitted at the basis sets 6-31G, B3LY by utilizing quintessential algorithms in Gaussian 09 package to study the adsorption procedure of zinc oxide (ZnO) and iron disulfide (FeS2) on the nanomaterial surfaces (3CaTiO3) and (3CaTiO3/TiO3). The molecular geometry, the electrostatic potential (ESP), density contour maps, infrared spectra (IR), density of states have been investigated. The following calculations: HOMO energy, LUMO energy, energy gap, average polarizability, dipole moment, ionization potential and electron affinity have been held. The highest value of dipole moment (μ) was as a result to adsorption procedure of FeS2 on the nanomaterial surface (3CaTiO3), (μ=24.238648 Debye), the substances that have dipole moment consider have importance in the branch of knowledge the optics. The values of energy gap for all nanomaterial structures were in the range of semiconductor materials. The nanomaterial structures (3CaTiO3)-ZnO and (3CaTiO3)-FeS2 have energy gap approximately (0.30 eV), this value close to the energy gap of lead telluride (PbTe). The scientists utilize lead telluride (PbTe) as one of semiconductor materials to convert the heat to electronic energy. The nanomaterial structure (3CaTiO3)-ZnO owns the maximum value of polarizability, (<α> =934.488129 a.u). All nanomaterial structures have the identity and mirror plane because they have the point group symmetry (CS / C1), therefore one can say this symmetry merit of the nanomaterial structures make them have significance in the optics devices. Density of states diagrams demonstrates new energy levels can be occupied by electrons after the adsorption procedure.