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Issue 13, 2011
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Interlayer interaction and relative vibrations of bilayer graphene

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Abstract

The van der Waals corrected first-principles approach (DFT-D) is for the first time applied for investigation of interlayer interaction and relative motion of graphene layers. A methodological study of the influence of parameters of calculations with the dispersion corrected and original PBE functionals on characteristics of the potential relief of the interlayer interaction energy is performed. Based on the DFT-D calculations, a new classical potential for interaction between graphene layers is developed. Molecular dynamics simulations of relative translational vibrations of graphene layers demonstrate that the choice of the classical potential considerably affects dynamic characteristics of graphene-based systems. The calculated low values of the Q-factor for these vibrations Q ≈ 10–100 show that graphene should be perfect for the use in fast-responding nanorelays and nanoelectromechanical memory cells.

Graphical abstract: Interlayer interaction and relative vibrations of bilayer graphene

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Publication details

The article was received on 21 Nov 2010, accepted on 17 Jan 2011 and first published on 10 Feb 2011


Article type: Paper
DOI: 10.1039/C0CP02614J
Citation: Phys. Chem. Chem. Phys., 2011,13, 5687-5695
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    Interlayer interaction and relative vibrations of bilayer graphene

    I. V. Lebedeva, A. A. Knizhnik, A. M. Popov, Y. E. Lozovik and B. V. Potapkin, Phys. Chem. Chem. Phys., 2011, 13, 5687
    DOI: 10.1039/C0CP02614J

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