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Moiré beatings in graphene on Ru(0001)


Iannuzzi, Marcella; Kalichava, Irakli; Ma, Haifeng; Leake, Steven J; Zhou, Haitao; Li, Geng; Zhang, Yi; Bunk, Oliver; Gao, Hongjun; Hutter, Jürg; Willmott, Philip R; Greber, Thomas (2013). Moiré beatings in graphene on Ru(0001). Physical Review B, 88(12):125433.

Abstract

The moiré superstructure of a single layer of carbon on ruthenium, where 25×25 graphene honeycombs sit on 23×23 substrate unit cells, is determined from first principles. The density functional theory (DFT) calculations predict two kinds of structural units, Ω and Y, in the supercell, which are identified as moiré beatings or moirons. The related topographic bucklings, or "hills," have distinct carbon conformations and a height of 1.16 Å. The different moirons are observed with scanning tunneling microscopy (STM), and surface x-ray diffraction (SXRD) also discriminates the two. This connects ab initio DFT calculations with STM and SXRD experiments in unit cells containing more than 4000 atoms.

Abstract

The moiré superstructure of a single layer of carbon on ruthenium, where 25×25 graphene honeycombs sit on 23×23 substrate unit cells, is determined from first principles. The density functional theory (DFT) calculations predict two kinds of structural units, Ω and Y, in the supercell, which are identified as moiré beatings or moirons. The related topographic bucklings, or "hills," have distinct carbon conformations and a height of 1.16 Å. The different moirons are observed with scanning tunneling microscopy (STM), and surface x-ray diffraction (SXRD) also discriminates the two. This connects ab initio DFT calculations with STM and SXRD experiments in unit cells containing more than 4000 atoms.

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Additional indexing

Item Type:Journal Article, refereed, original work
Communities & Collections:07 Faculty of Science > Physics Institute
07 Faculty of Science > Department of Chemistry
Dewey Decimal Classification:530 Physics
540 Chemistry
Language:English
Date:September 2013
Deposited On:05 Nov 2013 15:19
Last Modified:05 Apr 2016 17:03
Publisher:American Physical Society
ISSN:1098-0121
Publisher DOI:https://doi.org/10.1103/PhysRevB.88.125433
Official URL:http://link.aps.org/doi/10.1103/PhysRevB.88.125433

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