Vol. 7, Issue 2, Part B (2025)

Density functional theory (DFT) at B3LYP level, ground state energy and the basis set 6-31G have been employed with sophisticated algorithms in Gaussian 09 package to find out the following merits: the molecular geometry, electrostatic potential (ESP), contour maps, infrared spectra (IR), density of states (DOS), the electronic states HOMO and LUMO, the energy gap (E_g), dipole moment, average polarizability, and point group symmetry for the nanomaterial structures structures (V₆C₆₎, (Ni₄C₄)/(CO₂)₂, (V₆C₆₎-4S, [(Ni₄C₄)/(CO₂)₂]-4S, (V₆C₆₎-(SiO)₂ and [(Ni₄C₄)/(CO₂)₂]-(SiO)_2. The pictures of electrostatic potential depict charge exchange phenomena between vanadium atoms and silicon atoms in the interaction (V₆C₆₎-(SiO)₂. The contour density maps demonstrated the active regions in the molecular structure when (V₆C₆₎ interacts with four sulfur atoms, the pictures of contours disclose the regions of interactions. New peaks demonstrated in the IR diagrams denote to new bonds result by means of the interactions, but sometimes the peaks disappear after the interaction because of shielding procedure. Diagrams of DOS point out that new energetic states can be occupied by electrons after the interactions between (V₆C₆₎, (Ni₄C₄)/(CO₂)₂ on the one hand, with 4S, (SiO)₂ on the other hand. The values of the energy gap all in the domain of the energy gap of semiconductors, this make the nanomaterials under study acquire an importance in the creation of solar cells and photoelectric cells. All nanomaterial structures have non-zero dipole moment because they are hetronuclear nanostructures. The interactions leads to increasing values of average polarizability. Two kinds of point group symmetries have been demonstrates C₁ and C₂/C₁.