Atomistic simulations of structural and thermodynamic properties of bilayer graphene

Article

关键词: MEMBRANES;    FLUCTUATIONS;   

DOI  :  10.1103/PhysRevB.81.235439

来源: SCIE

【 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).

【 授权许可】

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