Molecular modeling analyses for graphene functionalized with Fe3O4 and NiO.

ABSTRACT

Graphene has attracted great concern in recent years as one of the potential 2D materials in various applications. This work is devoted for assessing the feasibility of functionalizing 2D graphene sheets with ferromagnetic and antiferromagnetic metal oxides namely magnetite (Fe3O4) and nickel oxide (NiO). Molecular models of the proposed candidates are exposed to energy calculations at DFT level, in addition to geometry optimization processes at PM6 method. HOMO/LUMO orbitals, MESP maps and QSAR descriptors are calculated. Results ensure that graphene doped with NiO has the highest reactivity since it possesses the largest TDM and the smallest HOMO/LUMO band gap. MESP maps illustrate that the benzene rings of graphene are most probable to undergo nucleophilic interactions. Addition of Fe3O4 creates new negatively charged active sites that are ready for nucleophilic interactions. The calculated QSAR parameters demonstrate a hydrophobic nature for pure and modified graphene suggesting that they need further modification with further groups for usage in biological applications.