Computer Simulation Research of the"Graphene/MgO"Interface
In this work,combined with the experimental results,using the VASP to construct the interface structure model of"Graphene/MgO(111)"and simulated.The results show that the OTH structure has the highest separation work,followed by OB structure,indicating that the stable interface of MgO(111)/graphene has formed with the outermost layer is O-layer.However,when the outermost layer is Mg layer,the MgO cannot form a stable interface with Mg matrix.The calculation results reveal that the MgO nanoparticles can significantly improve the interfacial bonding beteween graphene and Mg matrix,and the mechanical properties of Mg alloy.