Molecular modeling analyses for graphene functionalized with Fe₃O₄ and NiO

Area of Science:

• Materials Science
• Computational Chemistry
• Nanotechnology

Background:

• Graphene is a promising 2D material with diverse applications.
• Functionalization is key to tailoring graphene's properties.

Purpose of the Study:

• To assess the feasibility of functionalizing graphene with magnetite (Fe3O4) and nickel oxide (NiO).
• To evaluate the electronic and structural properties of these modified graphene structures.

Main Methods:

• Density Functional Theory (DFT) for energy calculations.
• PM6 method for geometry optimization.
• Calculation of HOMO/LUMO orbitals, MESP maps, and QSAR descriptors.

Main Results:

• Graphene doped with NiO exhibited the highest reactivity, indicated by the largest TDM and smallest HOMO/LUMO band gap.
• MESP maps revealed that graphene's benzene rings are prone to nucleophilic interactions.
• Fe3O4 addition introduced new negatively charged active sites for nucleophilic interactions.

Conclusions:

• NiO-functionalized graphene demonstrates enhanced reactivity.
• Both Fe3O4 and NiO modifications create sites for nucleophilic interactions.
• The hydrophobic nature of modified graphene suggests further functionalization for biological applications.