• 文献标题:   Thermal Expansion of Supported and Freestanding Graphene: Lattice Constant versus Interatomic Distance
  • 文献类型:   Article
  • 作  者:   POZZO M, ALFE D, LACOVIG P, HOFMANN P, LIZZIT S, BARALDI A
  • 作者关键词:  
  • 出版物名称:   PHYSICAL REVIEW LETTERS
  • ISSN:   0031-9007
  • 通讯作者地址:   UCL
  • 被引频次:   86
  • DOI:   10.1103/PhysRevLett.106.135501
  • 出版年:   2011

▎ 摘  要

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.