Adsorption of molecules zinc oxide (ZnO) and iron disulfide (FeS2) on the surfaces of (Li10C10) and (L15C15) utilizing DFT

The density functional theory (DFT) has been submitted with the basis sets 6-31G, B3LYP at the level of the ground state by utilizing sophisticated algorithms in the Gaussian09 program in order to investigate the molecular structure, electrostatic potentials (ESP), infrared spectra (IR), contour curves, and density of states (with the Gauss Sum 03 package) for the nanomaterials Li10C10, Li10C10ZnO, Li10C10FeS2, Li15C15, Li15C15ZnO, and Li15C15FeS2. Using similar methodologies, the electronic properties: HOMO energy, SOMO energy, LUMO energy, energy gap (Eg), polarizability, dipole moment (μ), electron affinity, ionization potential, and symmetry have been calculated. The distribution of charge density concentrates around some atoms in the samples under study more than others due to the constraints of quantum mechanics and Fermi-Dirac statistics of the fermions (here, the electrons). Electrostatic potential images and contour curve diagrams demonstrate an increase in charge density in the adjacent regions between zinc, sulfur, oxygen, and carbon lithium nanomaterial surfaces, confirming the adsorption process of those atoms on the carbon lithium nanomaterial surfaces. Infrared spectra reveal the appearance of new peaks corresponding to new bonds, such as Zn-C and Fe-C, confirming the occurrence of the adsorption phenomena of iron and zinc on the nanomaterial surfaces (Li10C10) and (Li15C15). The numerical values of energy gaps (Eg) of the nanomaterials under study fall within the range of numerical values typical of semiconductors, which is considered highly advantageous for applications in electronics, such as p-n junctions and solid-state lasers. The adsorption process of zinc oxide on lithium carbon nanomaterial surfaces increases the value of polarizabilities, which is very important in the field of nonlinear optics applications, such as telecommunications and internet networks.