Van der Waals interlayer potential of graphitic structures: From Lennard-Jones to Kolmogorov-Crespy and Lebedeva models
Z Koziol and G Gawlik and J Jagielski, CHINESE PHYSICS B, 28, 096101 (2019).
The experimental knowledge on interlayer potential of graphitic materials is summarized and compared with the computational results based on phenomenological models. Besides Lennard-Jones approximation, the Mie potential is discussed, as well as the Kolmogorov-Crespy model and equation of Lebedeva et al. An agreement is found between a set of reported physical properties of graphite (layer binding energies, compressibility along c-axis in a broad pressure range, Raman frequencies for bulk shear and breathing modes under pressure), when a proper choice of model parameters is taken. It is argued that anisotropic potentials, Kolmogorov-Crespy and Lebedeva, are preferable for modeling, as they provide a better, self-consistent description. A method of fast numerical modeling, convenient for the accurate estimation of the discussed physical properties, is proposed. It may be useful in studies of other van der Waals homo/heterostructures as well.
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