Dispersive and Covalent Interactions between Graphene and Metal Surfaces from the Random Phase Approximation

Publication: Research - peer-reviewJournal article – Annual report year: 2011

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We calculate the potential energy surfaces for graphene adsorbed on Cu(111), Ni(111), and Co(0001) using density functional theory and the random phase approximation (RPA). For these adsorption systems covalent and dispersive interactions are equally important and while commonly used approximations for exchange-correlation functionals give inadequate descriptions of either van der Waals or chemical bonds, RPA accounts accurately for both. It is found that the adsorption is a delicate competition between a weak chemisorption minimum close to the surface and a physisorption minimum further from the surface.
Original languageEnglish
JournalPhysical Review Letters
Volume107
Issue number15
Pages (from-to)156401-1
ISSN0031-9007
DOIs
StatePublished - 2011
Peer-reviewedYes

Bibliographical note

Copyright 2011 American Physical Society

CitationsWeb of Science® Times Cited: 74
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