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Publication Detail
Thermal Expansion of Supported and Freestanding Graphene: Lattice Constant versus Interatomic Distance
  • Publication Type:
    Journal article
  • Publication Sub Type:
    Article
  • Authors:
    Pozzo M, Alfe D, Lacovig P, Hofmann P, Lizzit S, Baraldi A
  • Publisher:
    AMER PHYSICAL SOC
  • Publication date:
    29/03/2011
  • Journal:
    PHYS REV LETT
  • Volume:
    106
  • Issue:
    13
  • Print ISSN:
    0031-9007
  • Language:
    EN
  • Keywords:
    SUSPENDED GRAPHENE, MOLECULAR-DYNAMICS, CORE-LEVEL, ALGORITHM, SPECTRUM
  • Addresses:
    Pozzo, M
    UCL
    Dept Earth Sci
    Dept Phys & Astron
    TYC UCL
    London
    WC1E 6BT
    England

    UCL
    London Ctr Nanotechnol
    London
    WC1E 6BT
    England

    DEMOCRITOS Natl Simulat Ctr
    IOM CNR
    I-34100
    Trieste
    Italy

    Aarhus Univ
    Interdisciplinary Nanosci Ctr iNANO
    DK-8000
    Aarhus
    Denmark

    Univ Trieste
    CENMAT
    I-34127
    Trieste
    Italy

    Lab TASC
    IOM CNR
    I-34149
    Trieste
    Italy
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.
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