Atomistic simulations of structural and thermodynamic properties of bilayer graphene

K. V. Zakharchenko; J. H. Los; M. I. Katsnelson; A. Fasolino

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Atomistic simulations of structural and thermodynamic properties of bilayer graphene

机译：双层石墨烯的结构和热力学性质的原子模拟

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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 ≈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 ≈3 nm~(-1).

机译：我们通过基于经验键序势LCBOPII（长距离碳键序势II）的蒙特卡罗模拟研究双层石墨烯双层膜的原型结构和热力学性质。我们介绍了晶格参数，弯曲刚度和高温热容的温度依赖性，以及平面外原子位移的相关函数。在≈400K以上时，热膨胀系数的符号从负变为正，这比以前发现的单层石墨烯要低，并且接近于本体石墨的实验值。弯曲刚度是单层石墨烯的两倍，因此平面外波动较小。当波矢量短于≈3nm〜（-1）时，两个碳平面的相关平面外波动会发生交叉变化。

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《Physical review》 |2010年第23期|P.235439.1-235439.6|共6页
作者
K. V. Zakharchenko; J. H. Los; M. I. Katsnelson; A. Fasolino;
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Institute for Molecules and Materials, Radboud University Nijmegen, Heyendaalseweg 135, 6525 AJ Nijmegen, The Netherlands;

rnInstitute for Molecules and Materials, Radboud University Nijmegen, Heyendaalseweg 135, 6525 AJ Nijmegen, The Netherlands;

rnInstitute for Molecules and Materials, Radboud University Nijmegen, Heyendaalseweg 135, 6525 AJ Nijmegen, The Netherlands;

rnInstitute for Molecules and Materials, Radboud University Nijmegen, Heyendaalseweg 135, 6525 AJ Nijmegen, The Netherlands;

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7. Atomistic simulations of structural and thermodynamic properties of bilayer graphene [O] . Zakharchenko K.V., Los J.H., Katsnelson M.I., 2010

机译：双层石墨烯的结构和热力学性质的原子模拟

Atomistic simulations of structural and thermodynamic properties of bilayer graphene

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