Interfacial interactions and dispersion relations in carbon-aluminium nanocomposite systems

The interactions between a graphene sheet and an aluminium (111) layer in carbon-aluminium nanocomposite systems were investigated for various interfacial configurations using an ab initio simulation based on density functional theory. Dispersion relations and electron density distributions obtained for various interface registries suggest that the bond strength of the graphene/Al nanocomposite interface can be controlled by the introduction of compressive in-plane strain and/or by the removal of some atomic rows along specific crystallographic directions in the Al(111) layer. Such changes in the interfacial strength accompanied the evolution of C-Al interaction from weak secondary type to partially covalent type with successive removal of Al atom rows until the state of an 'effectively isolated' Al atom is reached. The application of the present simulation results to the selection of suitable material processing was also addressed.