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We combine experimental observations by scanning tunneling microscopy (STM)and density functional theory (DFT) to reveal the most stable edge structuresof graphene on Ni(111) as well as the role of stacking-driven activation andsuppression of edge reconstruction. Depending on the position of the outermostcarbon atoms relative to hollow and on-top Ni sites, zigzag edges have verydifferent energies. Triangular graphene nanoislands are exclusively bound bythe more stable zigzag hollow edges. In hexagonal nanoislands, which areconstrained by geometry to alternate zigzag hollow and zigzag top edges alongtheir perimeter, only the hollow edge is stable whereas the top edgesspontaneously reconstruct into the (57) pentagon-heptagon structure.Atomically-resolved STM images are consistent with either top-fcc or top-hcpepitaxial stacking of graphene and Ni sites, with the former being favored byDFT. Finally, we find that there is a one-to-one relationship between the edgetype, graphene stacking, and orientation of the graphene islands.

Susbtrate-Induced Stabilization and Reconstruction of Zigzag Edges in Graphene Nanoislands on Ni(111)