Aluminum–Carbon Interaction at the Aluminum–Graphene and Aluminum–Graphite Interfaces

The interaction of liquid and solid aluminum with the graphene and graphite surfaces is studied using the density functional theory and a molecular dynamics simulation. The Morse potential is parameterized using the results of ab initio calculations in order to describe the interaction between aluminum and carbon atoms. This potential is used to investigate the interaction of a molten aluminum drop with the (0001) graphite surface theoretically....