University of Sussex
Browse

File(s) not publicly available

Density functional calculations on the intricacies of Moire patterns on graphite

journal contribution
posted on 2023-06-07, 23:22 authored by J M Campanera, G Savini, I Suarez-Martinez, M I Heggie
Scanning tunneling microscopy (STM) imaging has detected a wealth of puzzling features on the surface of highly oriented pyrolytic graphite, among them, anomalously large superperiodicities, called Moiré patterns, caused by the lattice-mismatched top layer of graphite. Exactly, the top graphene layer rotates with respect to the graphite substrate. Such rotation gives rise to different types of local stackings in the different surface graphite regions. As STM mapping is highly dependent on the differences of local density of states of the graphite surface at the Fermi level, variations in brightness differentiate graphite regions with different local stackings. Bright areas (visible graphite areas) correspond to AABABAB... local graphite stackings, whereas dark areas (hidden graphite areas) to BABABAB... or CABABAB... ones. We have programmed an algorithm which first built systematically the whole range of Moiré structures and afterwards quantified the percentages of the different local graphite stackings. Finally, periodic density functional theory calculations have been performed on a selection of Moiré structures in order to draw the energy profile of the rotation between two graphene layers.

History

Publication status

  • Published

Journal

Physical Review B

ISSN

1098-0121

Publisher

American Physical Society

Issue

23

Volume

75

Page range

No.

Article number

Art.

Department affiliated with

  • Chemistry Publications

Notes

GS supervised JMC and SM, the study wrote a Fortan code to create all the Moiré atomic structures and co authored the paper on an equal basis with MH.

Full text available

  • No

Peer reviewed?

  • Yes

Legacy Posted Date

2012-02-06

Usage metrics

    University of Sussex (Publications)

    Categories

    No categories selected

    Exports

    RefWorks
    BibTeX
    Ref. manager
    Endnote
    DataCite
    NLM
    DC