Investigation of structural and electronic properties of iron oxide nano clusters between two layers of graphene

Structural and electronic properties of Iron oxide clusters (Fe2O3, Fe3O4, Fe4O6 and Fe6O9) and change this properties in bilayer graphene Due to placement of clusters between two layer of graphene have been investigated computationally using density functional theory (DFT). We find that By placing the studied clusters between two layers of graphene, graphene layers and clusters, which are initially neutral, are electrically charged, and their charges are equal in opposite sign. Also by placing the clusters between the two graphene layers, the resulting structures are magnetic, and total spin is equal to the cluster spin between the two graphene layers. so by placing Fe2O3, Fe3O4 and Fe4O6 clusters between two graphene layers, a chemical bond is formed between them and graphene layers, while the adsorption Fe6O9 cluster between two graphene layers is a physical adsorption.Keywords: Density Functional Theory, Bilayer Graphene, Iron Oxide clusters, Structural and Optical properties