Graphene engendered 2-D structural morphology of aluminium atoms: Molecular dynamics simulation study

The organization of aluminium atoms over the 2-D hexagonal structure of graphene substrate has studied with the molecular dynamics simulations. The organization of aluminium atom depends on the interfacial interactions with the graphene. Weak interaction leads to 3-D globular structure of aluminium over the graphene substrate. On the contrary, moderate to high interfacial interaction shows bi- and monolayer 2-D structure of aluminium over the graphene substrate. The organization of aluminium atoms shows both on- and off-organization over the hexagonal structure of graphene substrate. In case of on-organization, aluminium atom organizes at just middle of the hexagonal structure of graphene. However, Off-organization, aluminium atoms organize above the carbon-carbon covalent bonds of the graphene substrate. On- and off- organization have shown lower and higher potential energies over the graphene substrate respectively. Steinhardt-Nelson order parameters and common neighbour analysis shows that the aluminium atoms organize in fcc {111} facet at interface and fcc far away from graphene interface. I believe that the results are unique which will further enhance the understanding of researchers’ to design the metal-matrix nano-composite.