A Pathway between Bernal and Rhombohedral Stacked Graphene Layers with Scanning Tunneling Microscopy

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-energ...

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Bibliographic Details
Published in:arXiv.org 2015-02
Main Authors: P Xu, Yang, Y, D Qi, Barber, S D, Ackerman, M L, Schoelz, J K, Bothwell, T B, Barraza-Lopez, S, Bellaiche, L, Thibado, P M
Format: Article
Language:English
Subjects:
Charge density
Density functional theory
First principles
Graphene
Pyrolytic graphite
Scanning tunneling microscopy
Surface charge
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Summary: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 pz 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).
ISSN:2331-8422