Theoretical Investigation of Supported MnO Clusters and Monolayer on Graphene and h-BN monolayer.

The applicability of MnO nanostructures, including clusters and monolayers, as active materials in next-generation devices, has made them the subject of considerable scientific interest. Since the fabrication of a device requires the use of a substrate, it is necessary to investigate the substrate-induced modifications in free-standing MnO nanostructures before utilizing these nanostructures. Herein, we employ density functional theory to examine the stability, structure, and electronic properties of these systems, considering graphene and h-BN monolayers as substrates. The results show that the interface between the MnO nanostructures and the substrate exhibits stability accompanied by a minimal modification in the nanostructure’s configuration. Furthermore, these nanostructures retain their magnetic properties, suggesting that the substrate-supported modifications are small. The results demonstrate that graphene and h-BN monolayers can serve as substrates for the MnO nanostructures at the nanoscale.