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Results from first principles density functional theory (DFT) calculationsand classical molecular dynamics (CMD) simulations are presented onmoire-corrugation of graphene (gr). We find that the moire-corrugated graphenecould be surprisingly stable against the perfectly flat gr-sheet as pointed outby CMD simulations and DFT calculations. We also show that using thecost-effective CMD approach one can simulate graphene on e.g. Ru(0001) with acorrect binding registry and reasonable corrugation and adhesion energy. A newforce field has been parameterized for the interface using an angular-dependentAbell-Tersoff potential. The newly parameterized Abell-Tersoff interfacepotential provides correct moire superstructures in accordance with scanningtunnelling microscopy images and with DFT results. Based on ab initio DFTcalculations, we also find that the CMD moire superstructure can be used as apreoptimized structure for DFT calculations and for further geometryoptimization. The nearly flat gr (the corrugation $\xi \approx 0.2$$\hbox{\AA}$) on Ru(0001) is slightly energetically unfavorable vs. themoire-corrugated gr-system ($\xi \approx 2.0$ $\hbox{\AA}$) as revealed by vander Waals DFT structural relaxation.

The DFT and molecular dynamics multiscale study of the corrugation of graphene on Ru(0001): the unexpected stability of the moire-buckled structure