• 文献标题:   Atomistic simulations of structural and thermodynamic properties of bilayer graphene
  • 文献类型:   Article
  • 作  者:   ZAKHARCHENKO KV, LOS JH, KATSNELSON MI, FASOLINO A
  • 作者关键词:  
  • 出版物名称:   PHYSICAL REVIEW B
  • ISSN:   1098-0121
  • 通讯作者地址:   Radboud Univ Nijmegen
  • 被引频次:   65
  • DOI:   10.1103/PhysRevB.81.235439
  • 出版年:   2010

▎ 摘  要

We study the structural and thermodynamic properties of bilayer graphene, a prototype two-layer membrane, by means of Monte Carlo simulations based on the empirical bond order potential LCBOPII (long-range carbon bond order potential II). We present the temperature dependence of lattice parameter, bending rigidity, and high-temperature heat capacity as well as the correlation function of out-of-plane atomic displacements. The thermal-expansion coefficient changes sign from negative to positive above approximate to 400 K, which is lower than previously found for single-layer graphene and close to the experimental value of bulk graphite. The bending rigidity is twice larger than for single layer graphene, making the out-of-plane fluctuations smaller. The crossover from correlated to uncorrelated out-of-plane fluctuations of the two carbon planes occurs for wave vectors shorter than approximate to 3 nm(-1).