Document Type : Research
Authors
1 faculty member of physics in azad university branch of borujerd
2 Plasma Physics Center, Sience and Research Branch, Islamic Azad University, Tehran, Iran
3 Institute for Advanced Technologies, Shahid Rajaee Teacher Training University, 16875-163, Lavizan, Tehran, Iran.
Abstract
In this article, the structural and electronic properties of Iron oxide clusters Fe2O3, Fe3O4, Fe4O6 and Fe6O9 ( which are among the most stable iron oxide clusters) and by placing these clusters between two layers of graphene and optimizing the resulting structure, change this properties in bilayer graphene have been investigated computationally using density functional theory (DFT) have been investigated. The findings indicate that upon the placement of these clusters between two layers of graphene, graphene layers and clusters, initially neutral, become electrically charged, and their charges are equal but 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. By placing Fe2O3, Fe3O4 and Fe4O6 clusters between two graphene layers, a chemical bond forms between these clusters and graphene layers, whereas the adsorption of the Fe6O9 cluster between two graphene layers is a physical adsorption.
Keywords: Density Functional Theory, Bilayer Graphene, Iron Oxide clusters, Structural and Optical properties
Keywords
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