Magnetic Field Effect on a Graphene and Copper Nanostructure Pair: An in Silico Study

ABSTRACT This study focuses on presenting the effect of a magnetic field on paired graphene and cooper nanostructures (NS), with the objective of separating then.The graphene nanostructure (GNE) here selected is the coronene, shown before as a good nanographene model. Using the ORCA 5.0.4 software, computational calculations were performed to simulate the application of magnetic fields with intensities rising from 0 to 20 T at 300 K, with the RIJCOSX def2‐svp/C def2/J 6‐31G* basis set. The results show that increasing the magnetic field in the GNE/Cu coupled leads to a increase in the adsorption energy between the pair, which can provide the separation of the NS.