Rotation misorientated graphene moire superlattices on Cu(111): classical molecular dynamics simulations and scanning tunneling microscopy studies

摘要: Abstract Graphene on copper is a system of high technological relevance, as Cu one the most widely used substrates for CVD growth graphene. However, very little known about details their interaction. One approach to gain such information studying superlattices emerging due mismatch two crystal lattices. graphene low-corrugated making both experimental and theoretical study highly challenging. Here, we report observation new rotational moire superlattice (1 1 1), characterized by periodicity ( 1.5 ± 0.05 ) nm corrugation 0.15 )  A , measured scanning tunneling microscopy (STM). To understand observed have developed newly parameterized Abell–Tersoff potential graphene/Cu (1 1 1) interface fitted nonlocal van der Waals density functional theory (DFT) calculations. The interfacial force field with time-lapsed classical molecular dynamics (CMD) provides in good quantitative agreement results, misorientation angle 10.4 0.5 ° ), without any further parameter adjustment. Furthermore, CMD simulations predict existence non-equivalent high-symmetry directions pattern that could also be identified STM images.