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.

Thermal Expansion of Supported and Freestanding Graphene:Lattice Constant versus Interatomic Distance

LACOVIG, PAOLO;BARALDI, Alessandro
2011-01-01

Abstract

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.
http://prl.aps.org/abstract/PRL/v106/i13/e135501
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/11368/2335061
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