Thermal expansion of supported and freestanding graphene: lattice constant versus interatomic distance

By using ab initio molecular dynamics calculations, we show that even where the graphene lattice constant contracts, as previously reported for freestanding graphene below room temperature, the average carbon-carbon distance increases with temperature, in both free and supported graphene. This resul...

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Bibliographic Details
Published in:Physical review letters 2011-03, Vol.106 (13), p.135501-135501, Article 135501
Main Authors: Pozzo, Monica, Alfè, Dario, Lacovig, Paolo, Hofmann, Philip, Lizzit, Silvano, Baraldi, Alessandro
Format: Article
Language:English
Subjects:
Physics
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Summary:By using ab initio molecular dynamics calculations, we show that even where the graphene lattice constant contracts, as previously reported for freestanding graphene below room temperature, the average carbon-carbon distance increases with temperature, in both free and supported graphene. This results in a larger corrugation at higher temperature, which can affect the interaction between graphene and the supporting substrate. For a weakly interacting system as graphene/Ir(111), we confirm the results using an experimental approach which gives direct access to interatomic distances.
ISSN:0031-9007
1079-7114
DOI:10.1103/physrevlett.106.135501