A pathway between Bernal and rhombohedral stacked graphene layers with scanning tunneling microscopy

摘要

Horizontal shifts in the top layer of highly oriented pyrolytic graphite, induced by a scanning tunneling microscope (STM) tip, are presented. Excellent agreement is found between STM images and those simulated using density functional theory. First-principle calculations identify that the low-energy barrier direction of the top layer displacement is toward a structure where none of the carbon p_z orbitals overlap, while the high-energy barrier direction is toward AA stacking. Each directional shift yields a real-space surface charge density similar to graphene; however, the low-energy barrier direction requires only one bond length to convert ABA (Bernal) to ABC (rhombohedral).